100 120 140 160 180 200 220 240 260 280 300 320 340 ... 240 255. 328. (mainlib) 2-Bromocaprylic acid. 20. 40. 60. 80. 100 120 140 160 180 200 220 240 260 ...... 390. 420. 0. 50. 100. 29. 41. 55. 69. 81. 93. 107. 136161. 203. 229. 272 290.
56
100
50
43 69
84 0
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20
30
40
50
60
70
80
116
132
165
186
90 100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 474 (5.855 min) [Model = +56u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
56
100
43
50
69 84
0
73 78 84
15 31
50
132
165
186
69 43
100 10
20
30
40
56 50 60
70 80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=919 RMF=930
56
100
OH
43
50
69
31 0
116 101
73 78 84
15 10
20
(replib) 1-Hexanol
30
40
50
60
70
80
101 90 100 110 120 130 140 150 160 170 180 190 200
56
100
43 50 69
63 78 84 0
10
20
30
40
50
60
70
80
116
131 143 155 165
186
199
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 474 (5.855 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
56
100
43 50
69 63
0
78 84
116
131 143 155 165
186
199
15 84 29
50
69 41 100 10
20
30
40
56 50 60
70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=788 RMF=886
56
100 41
OH
69 50
29 84
0
15 10
20
30
40
50
(replib) 1-Pentanol, 3-methyl-
60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210
45
100
50
58
42
96 68
54 63 72 0
20
30
40
50
60
70
78 87 80
105
127
135
199
172
155
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 484 (5.923 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
45
100
50 58
42
96 63
0 39 29 36
68
61 69 49 58
78
87
105
86
105
127 135 137 123
199
172
155
76 94
50
100
45 20
30
40
50
60
70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=561 RMF=590
45
100
OH
O
50 29 36 39 0
20
30
40
OH
94 58 49 61 69 50
60
70
76
Cl 86
80
(mainlib) 2-Chloro-3-hydroxy-butyric acid
105
123
137
90 100 110 120 130 140 150 160 170 180 190 200 210
45
100
74 57 41
50 87
60 63 69
50 0
10
20
30
40
50
60
70
199
80
90 98
80
90 100 110 120 130 140 150 160 170 180 190 200 210
114
131 141
155 165
(Text File) Component at scan 501 (6.039 min) [Model = +87u, -60u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
45
100
57
41
74
50
87 60
0
50 15
69
80
69 45
50 29
20
30
131 141
199
155 165
87
41 57
100 10
90 98 114 102
40
50
60
74 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=755 RMF=825
74
100
OH 29 50
57 41 O 87
45 0
69
15 10
20
30
40
50
60
(mainlib) Butanoic acid, 2-methyl-
70
102 80
90 100 110 120 130 140 150 160 170 180 190 200 210
45
100
50
57 63 0
10
20
30
40
50
60
69
86 90 95 104
75
70
80
90
169
115
100 110 120 130 140 150 160 170 180
(Text File) Component at scan 537 (6.290 min) [Model = +72u, -42u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
45
100
50 57 0
55 63
15
86
63 69 75
73 78 83
95 104 115 106 93
169
27 50
100
45 10
20
30
40
50
60
70 80 90 100 110 120 130 140 150 160 170 180 Head to Tail MF=606 RMF=623
45
100
HO 50 Cl
27 15 0
10
55 63 20
30
40
50
60
(mainlib) 2-Butanol, 3-chloro-, (R*,R*)-
73 78 83 70
80
93 90
105 100 110 120 130 140 150 160 170 180
42
100
45
50
86
58
63 0
10
20
30
40
50
60
72 69 75 78
89
70
90 100 110 120 130 140 150 160 170 180 190 200 210
80
105 117 128
199
155
(Text File) Component at scan 537 (6.290 min) [Model = +72u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
42
100
45
50 86
58 63 72 0
19
56
31
63
78
75
89 89
105 117 128 103
199
155
71
50 42 100 10
20
30
45 40 50
60
70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=696 RMF=712
45
100
42 50
0
HO
19 10
20
31 30
56 40
50
OH
71 63
60
(mainlib) 1,3-Butanediol, 2-methyl-
75 70
80
89
103
90 100 110 120 130 140 150 160 170 180 190 200 210
60
100
50
73
45 55 0
20
30
40
50
133
87 94 60
70
80
151
198
90 100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 574 (6.542 min) [Model = +60u, -58u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
60
100
73
50 45
55 69
29
87
55
41
133
87 94
0
151
198
101
73
50
100 20
30
40
60 60
50
70
80 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=744 RMF=822
60
100
OH 50
73 O 29
0
41
55
87
69 20
30
40
(replib) Pentanoic acid
50
60
70
80
101
90 100 110 120 130 140 150 160 170 180 190 200 210
72
100
50
42
133
199
151
179
57 75
67 62 0
40
50
60
80 70
80
89 90
103 113
142
100 110 120 130 140 150 160 170 180 190 200 210
(Text File) Component at scan 587 (6.627 min) [Model = +179u, -58u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
72
100
50
42 133 57 62
0
67 75
80
89
103 113
151
179
199
142 181.1594
50
100 40
50
60
70
80
199.1701 90 100 110 120 130 140 150 160 170 180 190 200 210 Head to Tail MF=592 RMF=646
199.1701
100 O 50
OH 181.1594
0
40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200 210
(nist_msms) Dodecanoic acid [M-H]- HCD 31V P=199.2
100
45
58
50
42
72
55
0
78
63
51
40 50 60
89 84
70 80
103 112
133
193 151
209 237
170 179
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
(Text File) Component at scan 669 (7.200 min) [Model = +194u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
100
45
58 50
42 72 55 78 51 63
0 55
100
103 112
133
151
170 179
193
209
237
89
58
50
100
71
89
45 40 50 60
70 80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250 Head to Tail MF=533 RMF=784
45
OH 50
58
55 0
O
40 50 60
71 70 80
(replib) 1-Butanol, 4-methoxy-
89 90 100 110 120 130 140 150 160 170 180 190 200 210 220 230 240 250
57
100
50
43
72 0
20
40
60
85
80
99
110
100
120
133 140
281
155 160
180
200
220
240
260
280
(Text File) Component at scan 725 (7.587 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
57
100
50 43 72
85
0 85
99 110
133
281
155
99
72 50
29 43
100 20
40
57 60
80
100 120 140 160 180 200 Head to Tail MF=725 RMF=799
220
240
260
280
220
240
260
280
57
100
43 29
50
OH
72 85 0
20
40
(replib) 1-Octen-3-ol
60
80
99 100
120
140
160
180
200
43
100
146 50
60 70
55
109
65 77 84 0
20
40
60
207 95
80
281
100
120
140
160
180
200
220
240
260
280
(Text File) Component at scan 806 (8.144 min) [Model = +146u, -148u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.M
43
100
55
0
146
60
50
18
70 109 65 77 84 95 84
31
59 42
88
98
207
281
160 176 191
116 128
70
50
100 20
40
60
146 100 120 140 160 180 Head to Tail MF=443 RMF=468
80
200
220
240
260
280
146
100
HO N
50 70
42 0
18 20
88
59
31
84 40
OH
60
80
(replib) 2-Propanol, 1,1',1''-nitrilotris-
98 100
160 176 191
116 128 120
140
160
180
200
OH 220
240
260
280
60
100
45
50 87 53 72 79
103 119 131 142
0
20
30
40
50
60
70
80
207
90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 996 (9.457 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
60
100 45 50
87 53 72 79
0 29
73 45
103
83
57
101
119 131 142 115
207
87
41
50
100 20
30
40
50
60 60
70
80
90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=590 RMF=693
60
100
O 50
41 29
0
20
30
73 40
50
60
OH
87
57
45
70
(replib) Pentanoic acid, 3-methyl-
83 80
101
115
90 100 110 120 130 140 150 160 170 180 190 200 210 220
60
100
73 50
41
0
45
87
55
47 51 20
30
40
69
50
60
98
70
80
90
100
117 110
120
127 130
140
(Text File) Component at scan 1027 (9.667 min) [Model = +73u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
60
100
73 50 41 45
87
55
47 51
0
69
31 36 29 27
50
69
41
30
40
117
127
73
100 20
98 98
87
55
39 43
91
83
60 60 70 80 90 100 Head to Tail MF=879 RMF=885
50
110
120
130
140
60
100
O 50
29 0
73
41
27
39 43
55 69
31 36 20
30
(replib) Hexanoic acid
40
OH
50
60
70
87 83 80
91 90
98 100
110
120
130
140
73
100
50
58
41 45
61
51 0
40
50
66 71 60
70
87
77 81 80
91
90
98 96 103 112 100
110
137 120
130
140
178
147 150
160
170
180
190
(Text File) Component at scan 1027 (9.667 min) [Model = +73u, -60u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
73
100
50 58 61 87 91 98 51 66 71 77 81 103 112 137 131 124 99 53 77 47 65 117 70 88 103
41 45 0
166
57
45
50
178
147 149
61 100 40
50
73 70 80
60
90 100 110 120 130 140 Head to Tail MF=593 RMF=662
150
160
170
180
190
73
100
OH 61 50
0
45
57
50
OH
HO 65
47 53 40
HO
60
(mainlib) 6-Desoxy-l-gulitol
70 70
77 80
88 90
103 99 100
117 110
124 131
120
130
149 140
150
OH 166
160
170
180
190
68
41
100
55
114 50 45
53 57
96
50 0
10
20
30
40
103
72
50
60
70
80
90
100
108 110
120
130
(Text File) Component at scan 1042 (9.777 min) [Model = +114u, -60u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.M
68
41
100
55
114 50 45
53 57 50
0
31
15
29
45
53 57
27
50
96
72
60
39
71 73
81 86
103 108
99 114
68
55 100 10
20
30
41 40
50 60 70 80 Head to Tail MF=673 RMF=707
90
110
120
130
120
130
41
100
55 39
50
15 10
O 60
27 45
29 0
100
53 57
31 20
30
(mainlib) trans-3-Hexenoic acid
40
50
60
OH
68 73 71 70
114 99
81 86 80
90
100
110
43
100
50 61 105 122
77 83 86 0
20
30
40
50
60
70
80
90
133
191
100 110 120 130 140 150 160 170 180 190 200
(Text File) Component at scan 2390 (19.066 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
43
100
50
61 105 122
77 83
133
191
0
60.7 50 26.7 100 20
30
42.7 40 50
60
70
80 90 100 110 120 130 140 150 160 170 180 190 200 Head to Tail MF=512 RMF=742
42.7
100 26.7 50
OH
60.7
0
20
30
40
50
60
70
80
90
100 110 120 130 140 150 160 170 180 190 200
(nist_msms) 1-Propanol [M+H]+ QQQ 15V P=61.1
61
100 43
50
55
71 68
0
10
20
30
40
50
60
77
70
80
91 97 90
122 129
105
100
110
120
130
140
(Text File) Component at scan 2692 (21.149 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
61
100
43
50 55 0
19
71 77
105
122 129
74
55
27
91 97
15 31
50
43 100 10
20
30
40
61 50 60 70 80 90 Head to Tail MF=622 RMF=841
100
110
120
130
140
130
140
61
100 43
OH 50
HO
31
OH
15 0
19 10
20
(mainlib) Glycerin
27 30
55 40
50
74 60
70
80
90
100
110
120
61
100
43
50
84 51 0
30
40
50
60
77 81
89
80
90
70
106
100
110
122 120
151 130
140
150
179 160
170
180
190
(Text File) Component at scan 3078 (23.807 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
61
100 43 50
77
84
0
89
106
91
50
151
179
121
85 56
122
103
74 43
100 30
40
50
61 60
70
80 90 100 110 120 130 Head to Tail MF=625 RMF=781
150
160
170
180
190
180
190
61
100
OH
43 74
50
91
(replib) Xylitol
40
50
60
70
80
OH
103 OH
85 30
OH
HO
56
0
140
121 90
100
110
120
130
140
150
160
170
61
100
84 50
57 46 73 91 69
0
40
50
60
77
70
104
114
99
80
90
177
120 143
100
110
120
130
140
154 150
160
170
180
190
(Text File) Component at scan 4220 (31.686 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
61
100
50
84
57
46
73 69
0
53
41
91
77
71 77
85
91
104
177
143
115 121 129 107 133
97
154
146
182
164
56
45 50
103
61
43 100 40
114 120
50
60
73 70 80
90 100 110 120 130 140 Head to Tail MF=510 RMF=567
150
160
170
180
190
73
100
OH 43
61
103
50 45
0
40
71 77
53 50
(replib) Sorbitol
OH
HO
56
41
OH
HO
60
70
80
85
91 90
107 97 100
133 115 121 129
110
120
130
146 140
150
HO 164 160
170
182 180
190
73
100
43
55 50
129
85
143
98
79
112 121
95 0
40
60
80
100
120
157
213 199
163 140
160
180
200
228
220
240
260
(Text File) Component at scan 13889 (98.354 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
73
100 43 55
50
129
85 79
98 95
143
112
157 163
199
0 83
115
97
157
171
185
228 227 239
199 213
256
129
50
43 100 40
100 43
57 60 60
73
60
73
80
100
57
120 140 160 180 Head to Tail MF=584 RMF=588
200
220
240
260
O OH
50
129 83
0
143
213
40
60
80
(replib) n-Hexadecanoic acid
97
100
115 120
143 140
157 160
171
185 180
213 199 200
256 227 239
220
240
260
73
100
60 41 50
85 157 171
96 53
0
20
40
130
102 113 60
80
100
257
149
120
140
186 200 160
180
200
236 220
240
280 260
280
(Text File) Component at scan 15828 (111.727 min) [Model = +72u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
73
100 60 41 50
85 96 102 113
53
130
157 171 149 186 200
0
85
29
171
143
101 115
257
280
183
157
129
236
200
50 43 100
60 20
40
60
60
100
73 80
100 120 140 160 180 200 Head to Tail MF=469 RMF=538
220
240
260
280
73 O
43 50
OH 29
129
85 101 115
0
20
40
60
(mainlib) Dodecanoic acid
80
100
120
200
157 143 140
171 160
183
180
200
220
240
260
280
57
100
73
43
50
69 83 87
96
256 115
0
20
40
60
80
100
120
143
140
168 186 201 160
180
200
229 241 220
240
313
281 260
280
300
320
(Text File) Component at scan 15886 (112.123 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
57
100
73
43 50 69 83
96
0 96
115
143
124 137
256 168 186 201
229 241
313
281
166
84 50
55
73
29 100
41 40
20
60
80
100
120 140 160 180 200 220 Head to Tail MF=602 RMF=715
240
260
280
300
320
240
260
280
300
320
41
100 29
O 55
50
73 HO 84 96
0
20
40
60
80
(mainlib) 2-Undecenoic acid
100
124 137 120
140
166 160
180
200
220
43
100
55 60 73
129
97 50 84
115
109
171 144
0
20
40
60
80
100
120
140
200
165 160
192 180
200
214 227 220
313
258 240
260
280
300
320
(Text File) Component at scan 15892 (112.168 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
43
100
55 73 50
129
97 84
115 109
0
15 29
85
69
97
171
144 143 157
115
50
200 214 227 185
313
258
214
171 129
55 43 100 20
40
60 73 60 80
100
120 140 160 180 200 Head to Tail MF=674 RMF=720
220
240
260
280
300
320
300
320
60 73
100 43
OH
55 O 129
50 69
29 0
85
97
143 157
15 20
40
60
(mainlib) Tridecanoic acid
80
100
171
115
120
140
160
214
185 180
200
220
240
260
280
73
100
57
50 41
87 97
129
82
171
45
144
77 0
10 20 30
40 50
60 70
185 196
156
215
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
(Text File) Component at scan 16087 (113.513 min) [Model = +72u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
73
100 57
50
41
87 82
45 0
97
129 171 144 156
185 196
215
97
15 29 69
50 41
55
100 10 20 30
40 50
87
73 60 70 80 90 100 110 120 130 140 150 160 170 180 190 200 210 220 Head to Tail MF=550 RMF=751
73
100
41 50
87
55 69
29 OH 0
15 10 20 30
97 40 50
60 70
(replib) 2,2,4-Trimethyl-3-pentanol
80 90 100 110 120 130 140 150 160 170 180 190 200 210 220
73
100
40
50
83
99
60
115 157 127
168
91 0
20
40
60
80
100
120
186
140
160
195
180
200
220
240 255
220
240
260
328 280
300
320
340
(Text File) Component at scan 16583 (116.934 min) [Model = +40u, -256u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DAT
73
100 40
83
50
99
60 0
91 15
157 186 168
127
153
125 115
85
60
115
207 220
240 255
328
207 222
179 193
101 50 29
100
55 41
20
40
73 60 80
100
120 140 160 180 200 220 Head to Tail MF=386 RMF=422
260
280
320
340
OH
50 101 60 0
300
O
138
55
29
240
73
41
100
140
15 20
40
60
80
(mainlib) 2-Bromocaprylic acid
Br
115 125
85
100
120
153 140
160
193 179 180
207 222 200
220
240
260
280
300
320
340
73
100
81
43
55 60
50
97
129 171 115
256
185 199
157
263 243 0
20
40
60
80
100
120
140
160
180
200
220
240
328
285 260
280
300
320
340
(Text File) Component at scan 16680 (117.600 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
100
73 81
43 55
97
50
129 115
171 185 157
256 199 243
0 97
29
111 129
213 227
157 171 185
263
328
285
264 282
83
50 69
41
100
55 40 60
20
80
100
120 140 160 180 200 220 Head to Tail MF=609 RMF=660
240
260
280
300
320
340
300
320
340
55
100
HO 41
69
O
50 83
29 0
20
97 40
(replib) Oleic Acid
60
80
111 129
100
120
140
157 171 185 160
180
213 228 200
220
240
264 282 260
280
67
100
81
41
55
50 96 109
129
91 122 136
194 0
20
40
60
80
100
120
140
160
180
256
213
171 150 164
200
220 220
328
237 240
260
280
300
320
340
(Text File) Component at scan 16727 (117.926 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
81 41
55
50
96
109
129 122 136 150
0 123
256 213 220 237 194
196 209 222 235 137 151 165 182
256
328 280
109
29 50
95 41
100
81 55
20
40
67 60 80
55
100
100
120 140 160 180 200 220 Head to Tail MF=634 RMF=646
240
260
280
300
320
340
300
320
340
67 81
41
95
50 29
O
109 123
0
171
20
40
60
80
100
120
(replib) 9,12-Octadecadienoic acid (Z,Z)-
OH 137 151 165 182 196 209 222 235 140
160
180
200
220
240
256 260
280 280
55
100
81
41
73
50
96 67
109 123 163 143
0
20
40
60
80
100
120
140
160
185
180
213 199 220 200
220
294
265
328 240
260
280
300
320
340
(Text File) Component at scan 16802 (118.440 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
55
100
81 41 73
50
67
96 109
123 143
0
17
123
29
163
185
199
181 195
137
213
294
265
328
223 237250263 277
109 50
95 41
67 81
100
55 40 60
20
80
120 140 160 180 200 220 Head to Tail MF=653 RMF=673
240
260
280
300
320
340
55
100
81 41
O
67
OH
95
50
109
29 0
100
123
15 20
40
60
80
(mainlib) 17-Octadecynoic acid
100
120
137 140
181 195 160
180
200
223236249 263 277 220
240
260
280
300
320
340
43 55
100
83
69
50
97
227
185
115 123
157 139 195
0
20
40
60
80
100
120
140
160
180
256
214
200
220
240
270
260
280
327 298 300
320
340
(Text File) Component at scan 17247 (121.511 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
43 55
100
83 69
50
97 115 139
0 83 97 50
208
100
241
129 270
43 40
20
327
298
227
29 60
60
73 80
100
120 140 160 180 200 220 Head to Tail MF=540 RMF=589
240
260
280
300
320
340
43
100
60
73
O OH
29
50
270 83 97
0
171 185
256 270
214
195
143 157
115
227
185
157
20
40
60
80
(replib) Heptadecanoic acid
100
129 115 120
143 157 140
171 185
160
180
227 208 200
220
241 240
260
280
300
320
340
67
100 41
81
96 50
55 110 88
122 263
149 133 0
20
40
60
80
100
120
157
140
160
185
180
200
218
238
220
240
277 260
280
312 300
320
(Text File) Component at scan 17699 (124.628 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
41
81 96
55
50
110 88
122 133
0
15 74
109
29
149 163
263
185
218
238
151 165 180 193 207 221 235 123 135
277
312 298
264
95 50
81 41
100 20
40
67 55 60
80
100
120 140 160 180 200 Head to Tail MF=679 RMF=708
220
240
260
280
300
320
55
100 41
67 81
50
95 29 74
0
109
15 20
40
60
80
100
O 123 135
120
(replib) 9,12-Octadecadienoyl chloride, (Z,Z)-
Cl 151 165 180 193 207 221 235
140
160
180
200
220
240
264 260
298 280
300
320
67
100
81
95 55 41 50
109 123 129 139 0
20
40
60
80
100
120
280 151
140
164
160
191 208 224 180
200
220
264 249 240
310
260
280
300
320
(Text File) Component at scan 17876 (125.848 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67 81
100
41
95
55
50 109 123 139 151 164
0 123
29
191 208 224 224 163 179 195 136 150
249
264 263
280 310 280
109
50 41
100 20
40
95 55
81
67 60 80
100
120 140 160 180 200 220 Head to Tail MF=743 RMF=836
240
260
280
320
67
100 41
55
81
O 95
OH
50 109
29 0
300
20
123 40
60
(mainlib) Linoelaidic acid
80
100
120
136 150 163 179 195 140
160
180
200
224 220
263 240
260
280 280
300
320
100
81
96
41
54 69 50 60
149 137
109
213
163
264
185 0
30
60
90
120
150
180
278 210
240
270
310 300
446 330
360
390
420
450
(Text File) Component at scan 17891 (125.949 min) [Model = +95u, -67u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA
81 96
100
41 54
69
50 60
149 163
109
0
185
177 29 109
50
213 214
264 278
310
279
310
248
446
135
41 95
55 81 100 30
67 60
90
120
150 180 210 240 270 300 Head to Tail MF=625 RMF=627
330
360
390
420
450
330
360
390
420
450
67
100
81 55
95
41
50
109 29 0
HO 135 177
30
60
90
120
150
180
214 210
(mainlib) Ethanol, 2-(9,12-octadecadienyloxy)-, (Z,Z)-
O 248 240
279 270
310 300
67
100
55
96
82
50
79
41
109 60 45 0
40
121
91 60
80
165
140 100
120
140
160
185 180
194
208
200
224 220
246 240
256 260
(Text File) Component at scan 17946 (126.327 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
100
55
67
41 45 0
96
82 79
50
109
60
91
60
121 123
165
140 138
152
166
185 194 180
208 208
224 226
246 256
109 50
95 41
100
55 40
60
55
100
82 67 80
100
120 140 160 180 Head to Tail MF=653 RMF=713
200
220
240
260
240
260
67 82
41 95
50
109 0
123
60 40
60
80
(mainlib) (Z)6-Pentadecen-1-ol
100
120
OH 138 140
152
166
160
180 180
208
200
226 220
81
100
55 67
95 50 41 109 280
123 137
91
154 166 178 0
20
40
60
80
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120
140
160
180
209 222 234 200
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280
(Text File) Component at scan 17950 (126.357 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
81
100 55 67
95
50
41
109 91
0
123
15 123
29
280 137
154 166 178
137 150 164
209 222 234 181 195 209220 237 251262 280
109 41
50
55
95 81
100 20
40
67 60 80
100 120 140 160 180 Head to Tail MF=666 RMF=685
200
220
240
260
280
67
100
O
81 50
41
95
55
OH 109
29 0
123
15 20
40
60
80
100
(mainlib) 10(E),12(Z)-Conjugated linoleic acid
120
137 150 164 140
160
280 181 195 209220 233 180
200
220
240
251262 260
280
67
100 41 55
81
95 50 110
124 136 150 171 0
20
40
60
80
100
120
140
160
223
183
180
200
220
278 240
260
280
(Text File) Component at scan 18007 (126.748 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
41
55
81 95
50
110 124 136 150
0 126
223
278
175
110
50 55 100
31 20
95
68 82
41 40
31
100
60
80
41
100 120 140 160 180 200 Head to Tail MF=705 RMF=789
220
240
260
280
82 55
68
95
50
OH HO 110 126
0
138
157
171 183
20
40
60
(replib) 1,10-Decanediol
80
100
120
138 140
157 160
175 180
200
220
240
260
280
67
100 41 55
82 95 50
110 123 133 0
40
60
80
100
120
151
140
221
159 173 186 160
180
200
220
241 240
265 260
282 280
337 300
320
340
(Text File) Component at scan 18147 (127.713 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
100
67 41 55 82
50
95 110
123 133 151
0
221
173 186
191 205 219
265 282 241 248 266
337
110 95
50 81 55 100
100
41 40
67 60
41
80
100
120
140 160 180 200 220 240 Head to Tail MF=669 RMF=729
260
280
300
320
340
280
300
320
340
67 55 81
50
HO 95 110
0
191 205 219 40
60
80
100
120
(replib) 9,12-Octadecadien-1-ol, (Z,Z)-
140
160
180
200
220
248 266 240
260
67
100
50
41
81
55
95
109
124 152 0
20
40
60
80
100
120
140
160
220 180
200
220
264 282
247 240
260
280
339 300
320
340
(Text File) Component at scan 18313 (128.865 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
81 95
41 55
50
109 124
0 123
152
205 220
138 152 166
247
264
282
339
194
109
29
95
50 81
55 67 100
41 40
20
60
80
100
120 140 160 180 200 220 240 Head to Tail MF=698 RMF=767
260
280
300
320
41
100
OH
67 55
81
50
95
29
0
340
109 123 138 152 166
20
40
60
80
(mainlib) cis-7-Tetradecen-1-ol
100
120
140
160
194 180
200
220
240
260
280
300
320
340
100
82
95
68
40 50 54
110
60
135
164 179 149
0
20
40
60
80
100
120
140
191 208 222 237
160
180
200
220
240
265 281 260
280
339 300
320
340
(Text File) Component at scan 18350 (129.117 min) [Model = +40u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
82
100
95
68 40
50
54
110 135
149
0 109 41
50
339
219 234
169 185
123
265 281
67
100 40
60
82 80
100
120 140 160 180 200 220 240 Head to Tail MF=621 RMF=645
260
280
300
320
340
82
100 28 50
OH
67 41
55
96
109 0
208 222 237
96
55
28
20
164 179
20
40
60
80
(mainlib) 13-Heptadecyn-1-ol
100
123
120
219 234
169 185 140
160
180
200
220
240
260
280
300
320
340
67
100 40
95 81
50 54 109
124 137
0
20
40
60
80
100
120
152
140
167178
160
180
222 193 209 238 200
220
240
265 260
281
280
(Text File) Component at scan 18411 (129.533 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
40
95 81
50
54
109 124 137 152
0
15
29 110
41 50
121
135
149
167 178 193 209 222 238 166 177 191 205 222 237 248
265 281 266
55 95
100 20
40
81 67 60 80
67
100
100 120 140 160 180 Head to Tail MF=611 RMF=644
200
220
240
260
280
81 95 HO
55
50 41
0
15 20
110
121
29 40
60
80
100
(mainlib) 9,12-Octadecadien-1-ol, (Z,Z)-
120
135
149
140
166 177 191 205 160
180
200
222 237 248 220
240
266 260
280
67
100
81
55 96 41 50
109
280
123
60
138 152 0
20
40
60
80
100
120
140
163
160
177 180
195 200
213 220
240
260
280
(Text File) Component at scan 18483 (130.031 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
81
55
96
41
109
50
280
123
60
138
0
152 163
150 164 123 136
29
177
195
213 182 195 209 220
237 251 262 280
109 41
50
55 95 81
100
67 20
40
60
80
100 120 140 160 180 200 Head to Tail MF=727 RMF=732
220
240
260
280
67
100
O
81
OH 95
50
41
55 109 123 136 150 164
29 0
20
40
60
80
100
(mainlib) 9(E),11(E)-Conjugated linoleic acid
120
140
160
280 182 195 209 220 233 180
200
220
240
251 262 260
280
81
100
95
68
50 41
110 55 124 75 87 0
20
40
60
80
136 150
117 100
120
140
182 188 160
180
214 200
220
237 252 240
260
280
(Text File) Component at scan 18529 (130.351 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
81
100
95 50
68
41
110
55
124 136 150 117
75 87 0
123 135
182
198 214 179 193 205 219 151 166
237 252 248
109 50
29 81
95
55 67 100
41 40
20
60
80
100 120 140 160 180 Head to Tail MF=635 RMF=708
200
220
240
260
280
41
100
55 67 81
95
29
50
OH 109 123 135
0
20
40
60
80
100
(mainlib) 2-Octylcyclopropene-1-heptanol
120
140
151 166 179 193 205 219 160
180
200
220
248 240
260
280
100
40
82 50
55 280
0
40
164
114
47 60
80
100
120
140
160
182 194 180
246
215
200
220
240
339 260
280
300
320
340
(Text File) Component at scan 18607 (130.883 min) [Model = +40u, -95u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA
100
40
82 50 55 164 182
114 0
280 194
246
215
339
110.0598
67.0413
50
100 40
80.0491 60 80 100
120
140 160 180 200 220 240 Head to Tail MF=386 RMF=561
280
300
320
340
300
320
340
80.0491
100
OH
OH OH
HO
50
67.0413
40
60
80
100
120
NH
OH
220
240
O
110.0598 0
260
140
160
180
200
(nist_msms) N-Acetyl-D-galactosaminitol [M+H-3H2O]+ HCD 37V P=170.1
260
280
95
100 79 69
111 91
50
121
149
126
264
45
166 157
0
40
60
80
100
120
140
160
222 176
192
180
200
238 220
240
254 260
280
(Text File) Component at scan 19037 (133.852 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
95
100 79 69
111
91
50
121 126
149
45
264 166
0
136.1123
176 192 182.1910
222
238
110.0965
55.0541 67.0541
264.2687
50
96.0807
100 40
60
82.0650 80 100
120 140 160 180 200 Head to Tail MF=467 RMF=629
220
240
260
280
82.0650
100
OH 96.0807
50 67.0541 55.0541 0
OH 264.2687 NH2
110.0965 136.1123
40
60
80
100
120
140
182.1910 160
180
200
(nist_msms) D-erythro-N-stearoylsphingosine [M+H-2H2O]+ HCD 39V P=264.3
220
240
260
280
95
100
81 50 67
110 123
133 43
150 165
52 0
40
60
80
100
120
140
160
264 181 180
194 200
220
241
220
240
284
252 260
280
300
(Text File) Component at scan 19129 (134.485 min) [Model = +81u, -82u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA
95
100
81
50
67 43
0
110 123 133
52
150 165 181 194 149
121 50
219
241 252 237
264 284
262 277
294
135
109 67
41 100 40
55 60
81
80
95 100
120 140 160 180 200 220 Head to Tail MF=570 RMF=574
240
260
280
300
55
100 41
67
81
95
OH
OH 109
50
121
135 149
0
191 163 177
220
40
60
80
100
120
140
(mainlib) E,E,Z-1,3,12-Nonadecatriene-5,14-diol
163 177 191 160
180
200
219 220
237 240
262 277 260
280
294 300
67
100
95
81
55 50 123 110
135
41
150 163 0
40
60
80
100
120
140
160
264 179 193 210 180
200
220
234 249
279
240
280
260
339 300
320
340
(Text File) Component at scan 19302 (135.679 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
95 81
55 50 110
41
123 135 150 163 179 193 210
0 123
234 249
179 193 207 221 235 137 151 165
264
279
339
264
109 50
95 41
100 40
55 81 67 60 80
100
120
260
280
300
320
340
280
300
320
340
67
100 41
81 55 95
50
109 0
140 160 180 200 220 240 Head to Tail MF=687 RMF=748
40
60
80
100
(mainlib) 9,17-Octadecadienal, (Z)-
O 123 137 151 165 179 193 207 221 235
120
140
160
180
200
220
240
264 260
79
100
93
50
108
41 121
55
222
135 149 165
0
30
60
90
120
150
193 207 180
264 278
236
210
240
270
339 300
330
(Text File) Component at scan 19393 (136.306 min) [Model = +79u, -82u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA
79
100
93
50 41 0
15
108 121
55
29
121 41
50
135
149 165
135 149
163
193 207 191
222 222
264
236
278
339
249 263 278
108
55
93 67
100
79 30
60
90
120 150 180 210 Head to Tail MF=672 RMF=699
240
270
300
330
300
330
79
100 67 50
0
41
15
55
93 108 121
29 30
O
60
90
135 149
120
(mainlib) 9,12,15-Octadecatrienoic acid, (Z,Z,Z)-
150
163
191 180
222 210
OH 249 263 278 240
270
55
100
67
83 97
41 50
111 124 138 0
20
40
60
80
100
120
140
151
165 180 193 208
160
180
200
264
222 235 220
280 247
240
260
280
(Text File) Component at scan 19413 (136.445 min) [Model = +40u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
55
100
67
83
41
97
50 111 124 0
222 138 151 165 180 193 235 247 208 151 165 180 193 207 222 235 246 125 137
15 29
264
280 282
111
50
83
41
100 20
264
40
97
69
55 60
80
100 120 140 160 180 Head to Tail MF=826 RMF=830
200
220
240
260
280
55
100
O HO
69
41
83
50
97 111
29 0
125 137
15 20
40
60
(mainlib) cis-Vaccenic acid
80
100
120
140
151 165 180 193 207 222 235 246 160
180
200
220
240
264 260
282 280
55
100
83 69 97 111
50 41
264
123
137 152
166
220 207
175 0
40
60
80
100
120
140
160
180
200
236 253 220
240
260
280 280
339 300
320
340
(Text File) Component at scan 19417 (136.473 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
55
100
83 69 50
97 111
41
264
123 137
152 166
207
0 123 50
166 180 137 152
194
220
222
236 253
280
235
282
111 69
100 40
55 60
264
83 97 80
100
120
140 160 180 200 220 240 Head to Tail MF=793 RMF=810
260
280
300
320
340
300
320
340
55
100
69
83 97
O OH 111
50
123 0
339
40
60
80
100
(mainlib) 6-Octadecenoic acid
120
137 152 166 180 140
160
180
194 200
222 220
264
282
235 240
260
280
40
100
69 97
55
83 264
50 111
123
220
166 133 151 0
30
60
90
120
177
150
180
235 210
280
253
240
337 270
300
330
(Text File) Component at scan 19421 (136.495 min) [Model = +40u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
40
100
55
69
97 83
50
264
111 123 166 133 151
0
18
165 180
125 29
220 280
235 253
189 222
246 282
111
50
337
97
264
83
41 69 100
55 60
30
90
120 150 180 210 Head to Tail MF=644 RMF=648
240
270
330
300
330
55
100
69 41
OH 83
O 264
97
50
111
29
282
125 0
300
165 180
18 30
60
90
(mainlib) 9-Octadecenoic acid, (E)-
120
150
180
222 210
246 240
270
55
100
83 41
50
69
108 139 154 0
30
60
90
120
150
180 191 180
220 239 210
240
265 282 270
339 300
330
(Text File) Component at scan 19425 (136.528 min) [Model = +40u, -139u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DAT
55
100
83
41
50
69 108
0
15
29
50
111 69
41
100
55 60
30
180
220
165 180
222
139 154 125
239
265 282 264
339
282
83 97
90
120 150 180 210 Head to Tail MF=579 RMF=595
240
270
300
330
55
100
O 41
50
0
15
69
OH 83 97 111
29 30
60
90
(mainlib) trans-13-Octadecenoic acid
125
120
165 180 150
180
264
222 210
240
282
270
300
330
73
100 60 43
129 50
83
284 241
97 185 115 143
0
20
40
60
80
100
120
140
157
171
160
199
180
200
227
255
213
339
220
240
260
280
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340
(Text File) Component at scan 19451 (136.709 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
73
100 43
60 129
50 83 97 115
143 157 171
0 143
115
157
83 97 50
199 199
171
284
241
185 213 213
227
255
227
255
185
241
28
284
129 43 100 20
40
60 73 60 80
100
120 140 160 180 200 220 240 Head to Tail MF=891 RMF=901
43
280
300
320
340
300
320
340
O
60
OH
129
284
28 115 20
40
60
80
(replib) Octadecanoic acid
100
241
185
83 97
0
260
73
100
50
339
120
143 140
157
171
160
180
199 200
213
227
220
255 240
260
280
43
100
73 98
61
116
50
185
83
55
129 140
222 243
193 207
264
339
287 0
30
60
90
120
150
180
210
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270
300
330
(Text File) Component at scan 19461 (136.772 min) [Model = +285u, -284u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DA
43
100
73 98
61 55
50
116 83
185
129 140
222 193 207
0
18 143
50
69
112
83
168
199 185
129
243
264
339
287
272 236 254
31 41 98 100 30
60 60
90
120 150 180 210 Head to Tail MF=576 RMF=621
240
270
300
60
100
98
O
31 41 69
50
HO 83
112
OH 129 143
0
330
18 30
60
90
(replib) 16-Hydroxyhexadecanoic acid
120
150
254
185 168 180
199 210
236 272 240
270
300
330
57
100
73
50
85 129 41
242 138
92 103
0
30
60
90
120
153
150
171 180
194
213 227 210
266 280 240
270
341 300
330
(Text File) Component at scan 19464 (136.800 min) [Model = +73u, -43u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA
57
100
73
50 85
129
41 0
15 73 29
50
138 153 171
92 103 104
227 194 213
242 266 280
341
87
41
100
57 60
30
90
120 150 180 210 Head to Tail MF=532 RMF=720
240
270
300
330
300
330
57
100
OH 50
29
O
41 73
0
15
O 87 96 114
30
60
(mainlib) Butoxyacetic acid
90
120
150
180
210
240
270
70
100
55
41
50
83 97
111 123 0
30
60
90
137 151 165 185
120
150
180
207 210
231
249
240
267 270
296 300
341 330
(Text File) Component at scan 19512 (137.126 min) [Model = +70u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
70
100 55 41
50
83 97 111
0
15
207
165 179 194
125
29
231 249 267 236
278
296
341
296
111
50 69
41
100
55 60
30
83
97
90
120 150 180 210 Head to Tail MF=784 RMF=788
240
270
300
330
55
100
41
69
50
83
97 O
111
29 0
151 165 185
HO
125
165 179 194
15 30
60
90
(mainlib) cis-10-Nonadecenoic acid
120
150
180
236 210
240
278 270
296 300
330
70
100
55
41
50
83 97
111 123 0
30
60
90
137 151 165 185
120
150
180
207 210
231
249
240
267 270
296
341
300
330
(Text File) Component at scan 19511 (137.126 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
70
100 55 41
50
83 97 111
0
151 165 185
207 179 194 208
15 125
29
231 249 267 235 250 264
296 292
341 310
111
50 41
100
69
55 60
30
83
97
90
120 150 180 210 Head to Tail MF=779 RMF=787
240
270
300
330
55
100
O 69
41 50
HO 83
97 111
29 0
125
179 194 208
15 30
60
90
(mainlib) cis-11-Eicosenoic acid
120
150
180
210
235 250 264 240
270
292
310
300
330
57
100
43 73 97
50 83
129 241
111 0
20
40
60
80
100
143
120
140
171 185 160
180
269
209 200
298
255
199
220
240
260
280
339 300
320
340
(Text File) Component at scan 19612 (137.813 min) [Model = +57u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
57
100 43
73 97
50 83
129 111
143
220 157 171 185 199 213 227 241 143
0 83
115
255 255
269
43 40
20
339
129 298
57 100
298
269
29
50
60
73
80
100
120 140 160 180 200 220 240 Head to Tail MF=703 RMF=734
260
280
300
320
340
320
340
43
100
57
73
O OH
50
298
29 83
0
97
241
171 185 199
20
40
60
80
(mainlib) Nonadecanoic acid
97 100
129 115 120
143 157 171 185 199 213 227 241 140
160
180
200
220
240
255
269
260
280
300
58
100
50
71 41
67
85 77
0
20
40
60
80
126 100
120
147 140
186 160
180
269 200
220
240
260
280
(Text File) Component at scan 19649 (138.075 min) [Model = +58u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
58
100
50 71 67 85 77
41 0
81
126 95
71
29
126
147
186
269
142
43 50
100 20
40
58 60
80
100 120 140 160 180 Head to Tail MF=520 RMF=616
200
220
240
260
280
260
280
58
100
O
50 43 29 0
71 81
20
40
60
(replib) Undecanal, 2-methyl-
80
95 100
126 120
142 140
160
180
200
220
240
71
100
50 55 131 79 44 0
20
40
60
93
80
111
100
138
120
151
140
171
160
180
199 214 200
220
241 240
284
264 260
280
298 300
326 320
340
(Text File) Component at scan 19805 (139.150 min) [Model = +131u, -58u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DAT
71
100
50
55
131 79
44
93
111
0 29
99
50
138 151
113 127 141
171
199 214
241
284 298
264
326
256 269
197 213 155 169 183
298
85 241
43 57 100 20
40
73 60 80
100
120 140 160 180 200 220 Head to Tail MF=480 RMF=486
260
280
300
320
340
320
340
73
100
O
57
OH
43
241
85
50
20
298 99
29 0
240
40
60
80
113 127 141
100
(mainlib) Octadecanoic acid, 4-methyl-
120
140
155 169 183 160
180
256 269
197 213 200
220
240
260
280
300
100
41
81
55 67
95 50 112 74
284
129 153
227
180 89 0
40
60
80
241 305
196 100
120
140
160
180
200
220
240
260
280
300
(Text File) Component at scan 19913 (139.892 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
100
41
55
81 67 95
50
112 129
153
89 0 121 81
50
100
149 163
196
181
284
227 241
305
210 192
98
67
41 40
100
135
180
41
55 60
80
100
120 140 160 180 200 220 Head to Tail MF=565 RMF=676
240
260
280
300
55 O 67
50
81
H 98 121
0
40
60
80
(mainlib) E-9-Tetradecenal
100
120
135
149 163
140
160
192 181 180
210
200
220
240
260
280
300
100
43 81
97 54
69 136
50 110
123
149 171 199
102 0
40
60
80
100
120
140
160
180
200
221 213
292 242
220
240
262
260
281
280
300
(Text File) Component at scan 20258 (142.272 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
100
43 81 54
97
69
50
110
136 123
149 171
102 0 109 121 81
221 199
137 149 161 175 189 203
242 219
262
281
292
236
95
67 50
41
100 40
55 60
80
100
120 140 160 180 200 Head to Tail MF=466 RMF=523
220
240
260
280
300
55
100
O
50
41 67 81
95 109 121
0
40
60
80
(mainlib) 7,11-Hexadecadienal
100
120
137 149 161 175 189 203 140
160
180
200
219 220
236 240
260
280
300
286
100
55 43
69
50
167 97 85 115
129
269
182
312
154
121
241 194
0
20
40
60
80
100
120
140
160
180
200
215 220
240
260
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300
320
(Text File) Component at scan 20626 (144.808 min) [Model = +269u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
286
100 43
55 69
50
167
97 85 0
115 129
269
182 194
15 83 97
43 40
20
43
100
57 60
57
312 129
50
100
215
312
241
295 143 157 171 185 199 213 227 241 255 269 283
115
29
73 80
100
120 140 160 180 200 Head to Tail MF=557 RMF=647
220
240
260
280
73
300
320
O OH
50
129
83 97 29 0
154
115
15 20
40
(replib) Eicosanoic acid
60
80
100
120
312 143 157 171 185 199 213 227 241 255 140
160
180
200
220
240
269
260
283 295
280
300
320
71
100
57
50 350 81 88
42
97 112 127 51 0
40
60
80
100
120
147 140
295 264 282
163 160
180
200
220
240
260
280
300
320
340
360
(Text File) Component at scan 21169 (148.551 min) [Model = +350u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
71
100 57
50 350
81
42
97 112 127
51 0
264 282 295
147 163
81.1 50 57.1 100 40
71.1 60 80
100
120
140 160 180 200 220 240 Head to Tail MF=454 RMF=960
260
300
320
340
360
300
320
340
360
71.1
100
57.1
H
O
HO
50
OH
81.1 O 0
280
40
60
80
100
120
140
160
180
H 200
220
240
260
(nist_msms) trans-2-Butene-1,4-dicarboxylic acid [M+H]+=>99.0 IT 35% P=99
280
55
100
83
41 67
50
96
125 138
153 185
0
30
60
90
120
150
180
210
321
250 269
209 225
292 240
270
300
352 371 330
360
(Text File) Component at scan 21690 (152.149 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
55
100
83
41 67
50
96 0
125
153
15
50
41
83
208
166
123 111
29
250 269
209 225
185
232
250
321 292
352 371
268
97
69 100
55 60
30
90
120 150 180 210 240 Head to Tail MF=469 RMF=531
270
300
330
360
300
330
360
55
100
HO 69 83
41
50
O 97 111 123
29 0
166
15 30
60
90
(mainlib) cis-10-Heptadecenoic acid
120
150
208 180
210
232
250
240
268 270
67
100
81
56 50
93 110
42
117 135 150
163
279
240 192 0
40
60
80
100
120
140
160
180
200
261 220
240
260
365 280
300
320
340
360
(Text File) Component at scan 22109 (155.036 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
67
100
56 50
81 93 110
42
135
150 163
240
192
279 261
365
0 173.1324
261.2213 279.2318
50 67.0540 100 40
81.0696 60 80 100
120
140 160 180 200 220 240 260 Head to Tail MF=349 RMF=467
280
300
320
340
360
320
340
360
81.0696
100
OH
O 67.0540
O
50
279.2318 261.2213
173.1324 0
40
60
80
100
120
140
160
180
200
220
240
260
280
(nist_msms) 9(10)-Epoxy-12Z-octadecenoic acid [M+H-H2O]+ HCD 22V P=279.2
300
55
100 43
69 97 83 50
111 129 149 0
20
40
60
80
100
120
140
171
160
185 194
180
200
320
222235 220
240
293 260
280
300
320
341 340
(Text File) Component at scan 22192 (155.606 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
55
100
43 69 83
50
97 111 129
0 111 29
125 139
171 185
222 235
293
152 165 179 195208 222 236 250263 278291
320 320
341 338
97
50
83 69
41 100
55 40 60
20
80
100
120 140 160 180 200 220 240 Head to Tail MF=707 RMF=729
260
280
300
320
340
55
100
O
41
OH
69 83
50
97
29
111 0
149
20
40
(replib) Erucic acid
60
80
100
125 139
120
152 165 179 195208 222 236 250263 278291
140
160
180
200
220
240
260
280
300
320 320
338 340
55
100
69
95
50 43
60
81 109 138 179 195 213
0
30
60
90
120
150
180
210
241 240
266 270
291 300
320 340 330
368 360
(Text File) Component at scan 22311 (156.428 min) [Model = +96u, -83u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA
55
100
69 95
50 43 60
0
109
15
100
41 30
222
250
266
291
320 340
277 292
338
368
320
98
90
120 150 180 210 240 Head to Tail MF=560 RMF=571
270
300
330
360
55 O
98
69 29
OH
81
15 30
152
180
241
55 60
41
100
179 195 213
81 69
50
138
124 111 29
50
0
81
60
90
(mainlib) (E)-13-Docosenoic acid
111 124
152
180
120
150
180
320 222 210
250 240
277 292 270
300
338 330
360
43
100
57
73 97
83
50
340
125
297
116
0
20
40
60
80
100
142
120
140
171
160
180
199
200
278
223 220
240
260
280
311 300
320
340
(Text File) Component at scan 22565 (158.179 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
43 57
100
73
97 83
50
125 116 142 0 83
29
97
143
111
340
297 171
199
278
223
171 185 199 213 227 241 255
278
311 297
311
129 340
50 57 100
43 40
20
73
60
80
100
120 140 160 180 200 220 240 Head to Tail MF=638 RMF=649
260
280
300
320
43
100
57
OH 73
O
50
340 29
0
340
20
83
40
60
(replib) Docosanoic acid
80
97
129 111
100
120
143 157 171 185 199 213 227 241 255 140
160
180
200
220
240
260
278 280
297
311
300
320
340
69
100
81 43
55 117
50
107 101 95
0
40
60
80
127
100
120
149
140
164
160
269
180 180
299 342
200
220
240
260
280
300
320
340
(Text File) Component at scan 24575 (172.041 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
69
100
81 43 55
117
50
107 127
149
269
164 180
299
342
0 149.13 43.05
93.07
50 83.08 100
55.05 40 60
80
100
120
140 160 180 200 220 240 Head to Tail MF=464 RMF=668
260
280
300
320
340
55.05
100
O 83.08
O
50
OH 93.07
43.05 0
40
60
80
100
OH 149.13 120
140
160
180
200
(nist_msms) Dodecanedioic acid [M+H]+ QTOF 27V P=231.2
220
240
260
280
300
320
340
69
100
55 50
95
41
111
147 161
0
40
80
120
160
207
267 325
200
240
280
320
357
402
360
400
440
480
520
(Text File) Component at scan 24967 (174.744 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
69
100
50
41
55
95
111
147 161
207
267
0 161
190
229 257
325
357
402 536
285
121 147 107 95
50 81 100
100
69 43 40
80
120
160
200 240 280 320 360 Head to Tail MF=568 RMF=577
400
440
480
43 69 OH
81 95 107 147 121 161
50
0
520
40
80
120
(mainlib) 1-Heptatriacotanol
160
190 200
229 257 240
285 280
536 320
360
400
440
480
520
69
100
81 93 50
107 41
55
203 146 165
0
30
60
90
120
150
190
180
271 215 228 247 210
240
270
299 300
402
339 330
360
390
420
(Text File) Component at scan 24986 (174.869 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
69
100
81 93 50
107 41 55
203
146 165
190
0 29 55
107
41
50
100
81
69 60
30
136
271
215 229
161
203
299
402
339
272 290
93
90
120
150 180 210 240 270 Head to Tail MF=535 RMF=576
300
330
360
390
420
390
420
69
100
OH
50
81
41
93 107
55 29 0
30
60
90
120
136
203
161
150
229 180
210
240
(mainlib) 3,7,11,15-Tetramethylhexadeca-1,6,10,14-tetraen-3-ol
272 290 270
300
330
360
69
100
41
50
81
57
93 105
135 121
149 177 0
30
60
90
120
150
202 215
180
210
297 240
270
300
341 364 330
360
392 409 390
420
(Text File) Component at scan 25684 (179.688 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
69
100 41
81
57
50
93
135
105 149 0 29
55
93
109
136
161
177
202
191
297
341 364
392 409
222
81 50
41
100
69 60
30
90
120
150 180 210 240 270 Head to Tail MF=506 RMF=554
300
330
360
390
420
69
100
OH 41
50
81 29 0
30
55 60
(replib) trans-Farnesol
93 90
109 120
136
161 179
150
180
204 222 210
240
270
300
330
360
390
420
100
416
151
50
43 57 0
60
71 83 90
191 201
123 120
150
180
210
232 240
260 270
302
330
300
330
373 360
401 390
420
(Text File) Component at scan 26648 (186.336 min) [Model = +417u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
416
151
100
50 43
57 71 83
191
123
0
207
232
260
302
330
288.20
373 363.20
401
50
100 60
90
120
150
180 210 240 270 300 Head to Tail MF=860 RMF=890
330
360
416.30 390 420
416.30
100
H2N
50
O NH
NH O
O
NH HN NH2 0
60
90
120
150
180
OH
NH2 288.20 210
(nist_msms) Arg-Leu-Lys [M+H]+ QTOF 2V P=416.3
240
270
300
363.20 330
360
390
420
363
100
50 337 211
55 43
153 80
396
133
71 95
253
197 189
379 266
0
60
90
120
150
180
210
240
270
300
330
360
390
(Text File) Component at scan 27489 (192.126 min) [Model = +337u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
363
100
50 55 43
133
71 80 95
337
211 153
396
253
197
379
266
0
319.3 349.3 337.1
235.1
50
100 60
90
120
150 180 210 240 270 Head to Tail MF=562 RMF=786
300
330
363.4 360
390
363.4
100
OH
50
O 337.1 319.3 349.3
235.1 0
60
90
120
150
180
210
(nist_msms) Pentacosanoic acid [M-H]- IT 35% P=381.4
240
270
300
330
360
390
71
100
83
43 57
97
124 111
50
163
255 181 203
0
30
60
90
120
150
180
273
221
210
390
240
270
292 312 300
425
376 330
360
390
420
(Text File) Component at scan 29338 (204.884 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
71
100 43
83 57
97
124 111
50 163 0
152
29
181 203 221 180
221
255
273
250
390 376
292 312 306
334
362
109
50
43
82 57 60
30
408
96
71
100
390
425
90
120
150 180 210 240 270 300 Head to Tail MF=512 RMF=706
330
360
390
420
57
100
82
43
O 71
50
96 109
29 0
30
60
(mainlib) Octacosanal
90
120
152
180
150
180
221 210
250 240
306 270
300
334 330
362 360
390 390
408 420
57
100 43
97 83 69
50 111 125
153 0
30
60
90
120
150
180 203 180
210
278 299 240
270
300
393 330
360
390
420 420
(Text File) Component at scan 29341 (204.902 min) [Model = +57u] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
57
100
43 69
83
97
50 111 125 0
153
180 203
153
181
278 299
393
420
252
125 111
29 50 69 83
97
55
100
43 30
60
90
120
150 180 210 240 270 Head to Tail MF=815 RMF=861
300
330
360
390
420
300
330
360
390
420
43
100
55 HO 69 83
50
97
29
111 125
0
153 30
(replib) 1-Eicosanol
60
90
120
150
181 180
252 210
240
270
57
100
83 97 43
69
50 111
143 167 0
30
60
90
120
150
203 224
180
210
278 240
270
390
348 300
330
360
390
420 420
(Text File) Component at scan 29347 (204.943 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
57
100
83 97
43
69
50
111 143 167
0 29
167
139
203 224 195 222
278 264 292
348 334 364
390
420
392
125 111
50 69 83 97
43 100
57 60
30
90
120
150 180 210 240 270 Head to Tail MF=798 RMF=842
300
330
360
390
420
57
100 43
HO
83 97 69
50
111 125 139
29 0
30
60
(replib) Octacosanol
90
120
150
167
195
180
222
210
264 240
270
292 300
334 330
364 360
392 390
420
124
100 57
83
43
50
97
71 138 111 203 0
30
60
90
120
150
180
210
240
270
300
330
360
390
420
390
420
443 450
(Text File) Component at scan 31010 (216.411 min) [Model = TIC] in D:\CHENOPODIUM FORMOSANUM KERNEL.D\DATA.MS
124
100 57 83 97
43
50
71 111
138
0 125 29 97 50
203 154
196
390
420 443
360
390
420
450
360
390
420
450
224
111
83 69 43
100
57 60
30
90
120
150 180 210 240 270 300 Head to Tail MF=576 RMF=665
330
57
100
OH
43 69 83
50
97 29
111 125
0
30
60
90
(mainlib) 1-Decanol, 2-hexyl-
120
154 150
196 180
224
210
240
270
300
330
