MassBank Record: MSBNK-MSSJ-MSJ00424
ACCESSION: MSBNK-MSSJ-MSJ00424
RECORD_TITLE: 3-O-Acetyl-16alpha-hydroxytrametenolic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.02.08
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$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: splash10-0aba-2920000000-b45f8ea231749a0fa130
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
43.0548 0.064 17
55.0548 0.656 175
57.0705 0.201 54
65.0392 0.131 35
67.0548 1.093 292
69.0705 0.835 223
77.0392 0.621 166
79.0549 1.222 326
81.0705 1.746 466
83.0862 0.370 99
91.0548 1.762 470
93.0705 2.960 790
95.0861 2.259 603
97.1018 0.144 38
103.0548 0.111 30
105.0704 2.474 661
107.0860 3.713 992
109.1017 1.731 462
111.0809 0.187 50
115.0547 0.142 38
117.0704 0.647 173
119.0860 3.227 862
121.1016 3.160 844
123.0810 0.278 74
123.1173 0.744 199
125.0965 0.153 41
128.0625 0.260 69
129.0703 0.632 169
130.0782 0.168 45
131.0859 2.188 584
133.1015 2.058 549
135.1171 1.139 304
137.1330 0.128 34
141.0702 0.198 53
142.0780 0.373 100
143.0859 1.650 441
144.0937 0.401 107
145.1015 3.061 817
147.1171 1.384 370
149.1328 0.308 82
155.0859 0.469 125
156.0937 0.439 117
157.1014 2.148 574
158.1092 0.491 131
159.1171 3.113 831
161.1327 1.055 282
163.1484 0.279 75
169.1015 0.827 221
170.1093 0.284 76
171.1171 2.113 564
172.1250 0.282 75
173.1326 3.741 999
174.1405 0.233 62
175.1483 0.573 153
181.1014 0.189 51
182.1092 0.180 48
183.1170 0.952 254
184.1248 0.214 57
185.1327 1.748 467
186.1405 0.304 81
187.1483 1.736 464
189.1640 0.228 61
195.1170 0.294 79
196.1249 0.207 55
197.1326 1.258 336
198.1405 0.293 78
199.1483 1.461 390
201.1640 0.397 106
209.1327 0.267 71
210.1405 0.169 45
211.1482 1.090 291
212.1561 0.357 95
213.1639 1.287 344
214.1719 0.282 75
215.1796 0.320 86
223.1481 0.255 68
225.1639 1.004 268
226.1717 0.262 70
227.1796 0.714 191
229.1951 0.208 56
237.1638 0.466 124
239.1794 0.666 178
241.1951 0.410 109
251.1794 0.225 60
252.1872 0.411 110
253.1950 0.942 252
255.2107 0.253 67
265.1949 0.475 127
280.2183 0.490 131
281.2262 0.659 176
295.2416 1.106 295
//
system version 2.2.6-SNAPSHOT