MassBank Record: MSBNK-MSSJ-MSJ00438
ACCESSION: MSBNK-MSSJ-MSJ00438
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 60 V
DATE: 2021.01.17
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$NAME: Dehydroeburicoic acid
CH$COMPOUND_CLASS: Non-natural product; Bile acid
CH$FORMULA: C31H48O3
CH$EXACT_MASS: 468.36035
CH$SMILES: CC(C)C(=C)CC[C@H]([C@H]1CC[C@@]2([C@@]1(CC=C3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C)C(=O)O
CH$IUPAC: InChI=1S/C31H48O3/c1-19(2)20(3)9-10-21(27(33)34)22-13-17-31(8)24-11-12-25-28(4,5)26(32)15-16-29(25,6)23(24)14-18-30(22,31)7/h11,14,19,21-22,25-26,32H,3,9-10,12-13,15-18H2,1-2,4-8H3,(H,33,34)/t21-,22-,25+,26+,29-,30-,31+/m1/s1
CH$LINK: CAS
6879-05-6
CH$LINK: CHEBI
80817
CH$LINK: CHEMSPIDER
26344258
CH$LINK: INCHIKEY
ONFPYGOMAADWAT-OXUZYLMNSA-N
CH$LINK: PUBCHEM
CID:15250826
AC$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$FOCUSED_ION: PRECURSOR_M/Z 469.367622
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a5a-3900000000-fffe7155ebec26dba2ae
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
43.0553 0.05092 41
53.0398 0.01997 16
55.0554 0.59114 481
57.0349 0.02613 21
57.0712 0.13854 113
65.04 0.0462 38
67.0556 0.38093 310
69.0713 0.35964 293
71.0869 0.03523 29
77.04 0.173 141
79.0557 0.36112 294
81.0714 0.51401 418
83.087 0.1726 140
91.0558 0.66131 538
93.0714 0.60538 493
95.0871 0.75864 617
97.0663 0.03422 28
97.1027 0.12205 99
103.0558 0.04702 38
105.0714 1.03227 840
107.087 0.83471 679
109.1027 0.45082 367
111.082 0.08761 71
115.0558 0.05581 45
116.0637 0.02383 19
117.0714 0.24835 202
119.0871 1.2274 999
121.1027 0.41293 336
123.082 0.03361 27
123.1184 0.111 90
128.0636 0.0845 69
129.0715 0.18361 149
130.0793 0.08446 69
131.0871 0.60999 496
133.1027 0.88842 723
135.0821 0.04274 35
135.1183 0.24118 196
141.0714 0.06552 53
142.0792 0.15425 126
143.0871 0.40013 326
144.0949 0.16676 136
145.1028 0.93616 762
147.082 0.03491 28
147.1184 0.51793 422
149.1341 0.0557 45
155.0871 0.14491 118
156.0949 0.14203 116
157.1027 0.55019 448
158.1105 0.1326 108
159.1184 1.02944 838
161.1341 0.24591 200
167.0871 0.04098 33
168.095 0.0423 34
169.1028 0.2264 184
170.1106 0.09131 74
171.1184 0.41049 334
172.1263 0.08169 66
173.1341 0.35909 292
175.1496 0.0866 70
181.1027 0.08612 70
182.1106 0.05624 46
183.1184 0.25232 205
184.126 0.06401 52
185.1341 0.24436 199
186.1418 0.0482 39
187.1497 0.19039 155
189.1655 0.12137 99
195.1183 0.11274 92
196.1263 0.06234 51
197.1342 0.18673 152
199.1497 0.18334 149
201.1654 0.22086 180
209.1342 0.11141 91
210.1418 0.05899 48
211.1497 0.1843 150
213.1655 0.12299 100
223.1496 0.11123 91
225.1655 0.17163 140
227.1813 0.08102 66
237.1655 0.09069 74
239.1812 0.10207 83
253.1968 0.05458 44
265.197 0.07058 57
//