100 120 140 160 180 200 220 240 260 280 300 320 340 360. 0. 50. 100 ..... 123. 146. 147. 161. 163. 199. 213. 228. 228. 255. 255. 274. 275. 288. 290. 331. 382.
Provider: cocoa farmer Lai Xi-Xian (Pingtung in Taiwan)
Mass spectrum of supraene and triterpenoids of cocoa kernel: 4α-Hydroxystanozolol, Diflorasone diacetate, Triptophenolide, Equilin 3-sulfate, Supraene, β-Sitosterol acetate, Cholesterol, 17-(1,5-Dimethylhexyl)-4,10,13-trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetrade cahydro-1H-cyclopenta[a]phenanthren-4-ol, 5-Cholestene-3-ol, 24-methyl-, Campesterol, Ergost-7-en-3-ol, Stigmasterol, Mifepristone, Cholestan-3-one, 4,4-dimethyl-, γ-Sitosterol, Stigmast-5-en-3-ol, oleate, Stigmast-7-en-3-ol, (3β,5α,24S)-, Ergost-8-en-3-ol, 14-methyl-, (3β,5α)-, β-Sitosterol, Stigmastanol. Stigmasta-5,24(28)-dien-3-ol, (3β,24Z)-, Stigmasta-5,24(28)-dien-3-ol, (3β)-, Ergosta-7,24(28)-dien-3-ol, 4-methyl-, (3β,4α,5α)-, 3-Oxo-4-cholestenoic acid, 4-Campestene-3-one, 24-Isopropyl-5,24-cholestadien-3β-ol, Cholest-5-en-3-ol, 24-propylidene-, (3β)-, Spinasterone, Stigmasterone 4,22-Cholestadien-3-one, 9,19-Cyclolanost-24-en-3-ol, (3β)-, 9,19-Cyclolanost-24-en-3-ol, acetate, (3β)-, Stigmasterol, 3,4-dedihydro-, acetate(ester), γ-Sitostenone, Cholest-3-ene, (5β)-, 5Alpha-cholestan-3-one tosylhydrazone,
γ-Muricholic acid, 9,19-Cyclolanostan-3-ol, 24-methylene-, (3β)-, 6β-Hydroxy-17α-boldenone, α1-Sitosterol, Stigmasta-3,5-dien-7-one, Glycyrrhizic acid, Spironolactone.
100
40
50
68
44 0
40
199
82
54
60
95 91
63
50
185
171
80
105 100
123 114 120
156
138 140
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160
193
180
211
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228 241 220
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257 260
(Text File) Component at scan 16546 (116.679 min) [Model = +40u] in D:\COCOA KERNEL.D\DATA.MS
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83.1 95.1
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156
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119.1 133.1
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228 241
257
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145.1 157.1 50
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171.1 120 140 160 180 Head to Tail MF=356 RMF=662
200
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171.1
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185.1
HO H 50
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N NH OH
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157.1 145.1 133.1 119.1 120
140
199.2 160
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(nist_msms) 4α-Hydroxystanozolol [M+H-H2O]+=>309.2=>227.1 IT 35% P=227.1
88
100
180 41 55
73
50
82
109 96 265
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256
138 158
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H
O
256.1
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269.1 260 280
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(nist_msms) Diflorasone diacetate [M+H-C4H12F2O5]+=>299.1=>284.1 IT 35% P=284.1
284.1 280
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50 57 110 125
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207 221 180
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(nist_msms) Triptophenolide [M-H]-=>265.1 IT 35% P=265.1
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50 HO O 0
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O S
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(nist_msms) Equilin 3-sulfate [M-H]- IT 35% P=347.1
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90
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(Text File) Component at scan 26873 (187.885 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) 17-(1,5-Dimethylhexyl)-4,10,13-trimethyl-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthre
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(Text File) Component at scan 27575 (192.727 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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(Text File) Component at scan 27663 (193.331 min) [Model = +367u] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) Campesterol
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(Text File) Component at scan 27663 (193.331 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) Ergost-7-en-3-ol
119
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187 180
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273 283 301 270
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327343 367 330
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(Text File) Component at scan 27872 (194.776 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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412 351 369
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(Text File) Component at scan 27961 (195.386 min) [Model = +300u] in D:\COCOA KERNEL.D\DATA.MS
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372.2326
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180 210 240 270 300 Head to Tail MF=805 RMF=958
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412.2639 390 420
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100 N
OH
50
H H O
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(nist_msms) Mifepristone [M+H-H2O]+ HCD 12V P=412.3
270
300
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(Text File) Component at scan 28028 (195.848 min) [Model = +272u] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) Cholestan-3-one, 4,4-dimethyl-
H
H
175 191 180
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328 217 210
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(Text File) Component at scan 28430 (198.619 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) γ-Sitosterol
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(Text File) Component at scan 28467 (198.871 min) [Model = +398u] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) Stigmast-5-en-3-ol, oleate
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(Text File) Component at scan 28490 (199.035 min) [Model = +399u] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) Stigmast-7-en-3-ol, (3β,5α,24S)-
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273HO
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H H
399
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(mainlib) Ergost-8-en-3-ol, 14-methyl-, (3β,5α)-
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(Text File) Component at scan 28513 (199.193 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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90
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(Text File) Component at scan 28588 (199.710 min) [Model = +215u, -414u] in D:\COCOA KERNEL.D\DATA.MS
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(mainlib) Stigmastanol
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229 81
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(mainlib) Stigmasta-5,24(28)-dien-3-ol, (3β,24Z)-
211 199 210
281 299 271
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(Text File) Component at scan 28630 (200.000 min) [Model = +285u, -314u] in D:\COCOA KERNEL.D\DATA.MS
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328 119 41 69
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180 210 240 270 Head to Tail MF=474 RMF=523
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69 41
81
281 299
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95 119
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HO
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(mainlib) Stigmasta-5,24(28)-dien-3-ol, (3β)-
180
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H H H 394
255 328
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379 394
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(Text File) Component at scan 28638 (200.055 min) [Model = +313u, -272u] in D:\COCOA KERNEL.D\DATA.MS
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H 201 215
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(mainlib) Ergosta-7,24(28)-dien-3-ol, 4-methyl-, (3β,4α,5α)-
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379 398
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413.3072 390 420
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100 HO
H H
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50
H H
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O 0
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395.2968 210
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(nist_msms) 3-Oxo-4-cholestenoic acid [M-H]- IT-FT 35% P=413.3
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(Text File) Component at scan 28664 (200.233 min) [Model = +398u] in D:\COCOA KERNEL.D\DATA.MS
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100 60
275 283
187 211
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30
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(mainlib) 4-Campestene-3-one
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(Text File) Component at scan 28754 (200.855 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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314 300 330
360
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100 69 55 50
97 81 HO 91 111
41 0
60
90
120
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H H 229
145 150
211 180
(mainlib) 24-Isopropyl-5,24-cholestadien-3β-ol
210
426
281 299 253
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393 411 270
300
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(Text File) Component at scan 28757 (200.874 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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314 69
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(mainlib) Cholest-5-en-3-ol, 24-propylidene-, (3β)-
210
299 253
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H H H HO 393
341 270
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(Text File) Component at scan 28885 (201.758 min) [Model = +368u, -243u] in D:\COCOA KERNEL.D\DATA.MS
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95
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312 327 349 269
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69 50 81
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O 147
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60
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H
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(mainlib) Spinasterone
120
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H 175 180
201 210
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298 312 327 349
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(Text File) Component at scan 28886 (201.768 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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410 145
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175 161 187
313 328
0 29
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161 147
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69 81
55 60
30
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43
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395 384 367 410
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150 180 210 240 270 Head to Tail MF=612 RMF=679
300
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H 43
50
69 81
124 147 161
30
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(mainlib) Stigmasterone
90
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O 298 312
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187 180
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H
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29 0
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(Text File) Component at scan 28889 (201.785 min) [Model = +243u, -270u] in D:\COCOA KERNEL.D\DATA.MS
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187 162 178
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382 353
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350
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79 95
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120
(mainlib) 4,22-Cholestadien-3-one
147 161 150
298 H
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229
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O
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382 360
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(Text File) Component at scan 28969 (202.337 min) [Model = +408u, -286u] in D:\COCOA KERNEL.D\DATA.MS
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69 60
95
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393 201
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339 311 297
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50
0
149
81
95
109
135
29 30
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(mainlib) 9,19-Cyclolanost-24-en-3-ol, (3β)-
HO 175 203 180
210
286 231 240
297 270
300
339 330
365 360
393 390
420
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50
41 121 149
79 55
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(Text File) Component at scan 28970 (202.343 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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408 311
340 365
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428 468
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69 100
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360
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175 160
203 200
(mainlib) 9,19-Cyclolanost-24-en-3-ol, acetate, (3β)-
231 240
286 311 339 365 280
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360
408 400
468 440
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(Text File) Component at scan 29233 (204.156 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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69 83 97 107
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163 227 245
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314
43 55 60
100
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(mainlib) Stigmasterol, 3,4-dedihydro-, acetate(ester)
240
O O 285 314 270
300
H
H H
344 365 383 330
360
390
424 420
452 450
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107 71
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(Text File) Component at scan 29361 (205.041 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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147 159 159 147
79 95
187 243
272
187 211
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229 43
0
288
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55
29 30
147 159
79 95
60
(mainlib) γ-Sitostenone
90
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H 289 O
187 211 180
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271 270
H H 327
300
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412 370
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(Text File) Component at scan 29379 (205.164 min) [Model = +187u, -124u] in D:\COCOA KERNEL.D\DATA.MS
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187 211
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413 229 272
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29 43 55
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67 81
93 108
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300
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43 55
81
93 108
67
30
135 230
175 60
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(mainlib) Cholest-3-ene, (5β)-
H
215
29 0
370 360 390
120
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180
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240
H
H 355
H 257 329
274 270
300
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(Text File) Component at scan 29390 (205.240 min) [Model = +370u, -124u] in D:\COCOA KERNEL.D\DATA.MS
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271 288 301
202 230
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55 65
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397 429 490
437
328
554
383 398 316
215
156
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230
176
327
370 100
91 80 120
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370 50
156
107
65 55
139
18 0
520
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80
120
215
160
316
257 230 275
176 200
(mainlib) 5Alpha-cholestan-3-one tosylhydrazone
O NH S N O
240
280
H H H H
398 328 320
437 360
400
440
554
490 480
520
560
407
100
95 84 50
122
68
189
297
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(Text File) Component at scan 29417 (205.427 min) [Model = +425u] in D:\COCOA KERNEL.D\DATA.MS
407
100 95 50
68
122
297
189 229
379 425
269
54
312 0
815.5662
50
100 60
120
180
240
407.2797 300 360 420 480 540 Head to Tail MF=661 RMF=872
600
720
780
407.2797
100
H O
H
50 H HO 0
660
60
120
180
240
300
360
420
(nist_msms) γ-Muricholic acid [2M-H]- HCD 40V P=815.6
480
540
H
OH
H OH
OH
600
815.5662 660
720
780
81
100 41
105
55
93
50 69
407
133
175 425 189 213
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(Text File) Component at scan 29417 (205.427 min) [Model = TIC] in D:\COCOA KERNEL.D\DATA.MS
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100 41
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133
407
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245
0 29
216
353
315
353
245
203 147
50 69
41 100
55 60
30
41
81
397 440
379
300 407
175
95 90
120
150 180 210 240 270 300 Head to Tail MF=668 RMF=714
330
360
390
420
450
95 69
81
107 121 147
175 216
29 60
90
120
150
180
210
(mainlib) 9,19-Cyclolanostan-3-ol, 24-methylene-, (3β)-
407
300HO
203
30
440
107
50
0
379
121
55
100
425
300 281 314
245 240
315 270
300
330
353 360
379
440 397
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(Text File) Component at scan 29510 (206.067 min) [Model = +246u] in D:\COCOA KERNEL.D\DATA.MS
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100 81
133
50 67 56
95
0
147 117
227 246 177
314
194 216
341
456
133.1012
50
100 60
90
120
150
285.1853 180 210 240 270 300 330 Head to Tail MF=381 RMF=610
360
390
420
450
285.1853
100
OH H 50
H
H
O 0
OH
133.1012 60
90
120
150
180
210
240
270
300
(nist_msms) 6β-Hydroxy-17α-boldenone [M+H]+ IT-FT 35% P=303.2
330
360
390
420
450
285
100
50 55 95 41
0
328
107 67
60
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90
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(Text File) Component at scan 29516 (206.105 min) [Model = +285u, -159u] in D:\COCOA KERNEL.D\DATA.MS
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55 41
95 67
145
227
175
245
328
269
313
0 227
310
267
50
328
100 60
90
120
285 150 180 210 240 270 300 Head to Tail MF=722 RMF=737
330
360
390
420
285
100
328
50 H HO 0
393 414 393 411
341
60
H
H 90
(mainlib) α1-Sitosterol
227 120
150
180
210
240
267 270
310 300
393 411 330
360
390
420
136
100
160
43 269 71 57
50
411
175 107
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(Text File) Component at scan 29591 (206.627 min) [Model = +162u, -410u] in D:\COCOA KERNEL.D\DATA.MS
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43 269
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411
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256
81
203 221
0 105 91
229 251
145 134
340
280 296
366 368
395
269
187 161
69 81
50
312
55 410 174
100
43 30
60
90
120
150 180 210 240 270 Head to Tail MF=485 RMF=520
300
330
360
390
420
43
100
174 410 55
50
69 81
161 134 145
0
30
60
90
120
(mainlib) Stigmasta-3,5-dien-7-one
150
187 229 251 180
H
269 210
240
H
H O 368
280 296 270
300
330
360
395 390
420
100
43 410 136
55
50
275
174
69 81 95
160 117 107
227 201
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(Text File) Component at scan 29599 (206.685 min) [Model = +410u] in D:\COCOA KERNEL.D\DATA.MS
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410 136
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174 160
55 6981 95
201
227 284
244
312
366
0
469.327
50
100 60
90
120
150
180 210 240 270 300 330 Head to Tail MF=830 RMF=830
360
450
480
410.189
100 HO O HO HO HO OHO O O OH H HO O HO H HO OH
50
0
410.189 390 420
60
90
120
150
180
210
240
O
H
469.327 270
(nist_msms) Glycyrrhizic acid [M-2H]2- QTOF 5V P=410.2
300
330
360
390
420
450
480
341
100
605
50
69 84 112
137 125 151
54 0
50
100
150
207 235 268 200
250
360 394 300
350
452
400
450
505 533 500
550
600
(Text File) Component at scan 36957 (257.411 min) [Model = +605u] in D:\COCOA KERNEL.D\DATA.MS
341
100
605 50 69 54
84 112 137
170
207 235 268
360 394
0
452
505 533
382
50
100 50
100
150
200
341 250 300 350 400 Head to Tail MF=555 RMF=890
450
500
550
600
341
100
O O 50
H H
0
382 50
100
150
200
250
300
(nist_msms) Spironolactone [M+H]+ QQQ P=417.2
350
400
O
H
O
S 450
500
550
600
