MassBank Record: MSBNK-MSSJ-MSJ00423
ACCESSION: MSBNK-MSSJ-MSJ00423
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.12.22
AUTHORS: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
LICENSE: CC BY
COPYRIGHT: Atsushi Yamamoto, Faculty of Environmental Studies, Tottori University of Environmental Studies, 1-1, Wakabadai-kita, Tottori City, Tottori 689-1111, Japan.
COMMENT: The sample was injected by direct infusion.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 20HP8016 to the Mass Spectrometry Society of Japan.
CH$NAME: 3-O-Acetyl-16alpha-hydroxytrametenolic acid
CH$COMPOUND_CLASS: Non-natural product; Bile acid
CH$FORMULA: C32H50O5
CH$EXACT_MASS: 514.36583
CH$SMILES: CC(=CCC[C@H]([C@H]1[C@@H](C[C@@]2([C@@]1(CCC3=C2CCC4[C@@]3(CC[C@@H](C4(C)C)OC(=O)C)C)C)C)O)C(=O)O)C
CH$IUPAC: InChI=1S/C32H50O5/c1-19(2)10-9-11-21(28(35)36)27-24(34)18-32(8)23-12-13-25-29(4,5)26(37-20(3)33)15-16-30(25,6)22(23)14-17-31(27,32)7/h10,21,24-27,34H,9,11-18H2,1-8H3,(H,35,36)/t21-,24-,25?,26+,27+,30-,31-,32+/m1/s1
CH$LINK: CAS
168293-13-8
CH$LINK: CHEMSPIDER
8133745
CH$LINK: INCHIKEY
SRDNLMOBFKJOSD-COLBUHOESA-N
CH$LINK: PUBCHEM
CID:9958136
AC$INSTRUMENT: X500R QTOF (AB Sciex LLC, USA)
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 515.37310
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-05fr-1920000000-c5c7599e59c587fa42d0
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
55.0548 0.44717 75
57.0705 0.20132 34
65.0392 0.07234 12
67.0549 0.72371 122
69.0705 0.7401 124
77.0392 0.31705 53
79.0549 0.71275 120
81.0706 1.5124 254
83.0862 0.51734 87
91.0549 0.88423 149
93.0705 2.35452 396
95.0861 2.51856 423
97.1018 0.27366 46
105.0705 1.50557 253
107.086 3.86561 650
109.1017 2.53551 426
111.081 0.24092 40
117.0704 0.35141 59
119.086 2.81691 474
121.1016 4.74053 797
123.081 0.36617 62
123.1173 1.43732 242
125.0966 0.26243 44
128.0624 0.11353 19
129.0704 0.32829 55
131.0859 1.52845 257
133.1016 2.36058 397
135.0809 0.11686 20
135.1172 2.16009 363
137.1329 0.34063 57
139.0758 0.20551 35
142.0781 0.14732 25
143.086 1.14867 193
144.0937 0.1714 29
145.1016 2.83138 476
147.1171 1.94092 326
149.1328 0.70472 118
153.0914 0.23834 40
155.0859 0.29663 50
156.0937 0.18014 30
157.1015 2.0224 340
158.1093 0.24217 41
159.1171 3.90723 657
161.1327 1.80118 303
163.1485 0.8492 143
169.1015 0.62637 105
171.1171 2.54263 427
172.1249 0.22046 37
173.1327 5.94302 999
174.1405 0.28924 49
175.1484 1.31402 221
179.1433 0.19515 33
183.1171 0.81736 137
185.1327 2.59994 437
186.1406 0.34392 58
187.1483 3.96033 666
189.164 0.73941 124
195.1171 0.22057 37
197.1327 1.44961 244
198.1406 0.28265 48
199.1483 2.24755 378
200.1561 0.18289 31
201.164 1.02262 172
203.1797 0.22686 38
209.1327 0.28325 48
211.1483 1.48617 250
212.1561 0.43799 74
213.164 2.70175 454
214.1717 0.41001 69
215.1797 1.03261 174
223.1482 0.30995 52
225.1639 1.52366 256
226.1717 0.31238 53
227.1796 1.72175 289
229.1952 0.94484 159
237.164 0.41414 70
239.1795 1.32217 222
240.1872 0.21089 35
241.1951 1.26348 212
243.2108 0.30513 51
251.1795 0.32582 55
//