MassBank Record: MSBNK-MSSJ-MSJ00437
ACCESSION: MSBNK-MSSJ-MSJ00437
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 50 V
DATE: 2020.10.28
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 50 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
MS$FOCUSED_ION: PRECURSOR_M/Z 469.36762
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
PK$SPLASH: splash10-0a4j-2920000000-818ca2a9aae06ecb7e95
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
43.0553 0.0274 18
55.0555 0.4836 312
57.0711 0.1454 94
65.0399 0.0305 20
67.0556 0.2848 184
69.0713 0.3737 241
71.0870 0.0600 39
77.0400 0.1081 70
79.0558 0.2583 167
81.0714 0.5013 323
83.0869 0.2375 153
91.0558 0.4265 275
93.0714 0.5453 352
95.0870 0.9226 595
97.0662 0.0415 27
97.1026 0.2708 175
103.0558 0.0274 18
105.0714 0.7937 512
107.0870 0.9718 627
109.1027 0.6977 450
111.0819 0.1188 77
115.0558 0.0336 22
117.0715 0.1642 106
119.0870 1.2501 806
121.1027 0.6253 403
123.0820 0.0453 29
123.1184 0.2183 141
128.0635 0.0462 30
129.0714 0.1090 70
130.0793 0.0448 29
131.0870 0.5460 352
133.0662 0.0306 20
133.1026 1.1273 727
135.0820 0.0510 33
135.1183 0.4468 288
137.0976 0.0362 23
137.1340 0.0524 34
141.0714 0.0392 25
142.0792 0.0753 49
143.0871 0.3102 200
144.0949 0.0987 64
145.1027 1.1205 722
147.0820 0.0506 33
147.1183 0.8546 551
149.0977 0.0344 22
149.1340 0.1399 90
151.0768 0.0462 30
151.1133 0.0464 30
153.0926 0.0421 27
155.0870 0.1059 68
156.0949 0.0767 49
157.1027 0.5701 368
158.1105 0.1025 66
159.1184 1.5496 999
160.1259 0.0362 23
161.0978 0.0603 39
161.1340 0.4866 314
163.1135 0.0370 24
163.1497 0.0924 60
165.0925 0.0491 32
169.1027 0.2066 133
170.1103 0.0633 41
171.1184 0.5210 336
172.1261 0.0829 53
173.1340 0.6250 403
175.1134 0.0554 36
175.1497 0.2222 143
177.1654 0.0399 26
181.1028 0.0609 39
183.1185 0.2608 168
184.1261 0.0585 38
185.1340 0.3963 255
186.1417 0.0590 38
187.1497 0.5029 324
189.1654 0.4257 274
195.1186 0.1032 67
197.1341 0.2393 154
199.1497 0.3932 253
201.1653 0.7776 501
203.1810 0.1446 93
209.1342 0.1234 80
210.1418 0.0519 33
211.1497 0.2759 178
213.1656 0.3199 206
215.1812 0.1568 101
223.1497 0.1584 102
225.1654 0.3367 217
226.1733 0.0524 34
227.1810 0.2252 145
237.1654 0.1367 88
239.1811 0.2266 146
241.1966 0.1139 73
251.1808 0.0976 63
253.1967 0.1570 101
265.1968 0.0699 45
279.2121 0.0703 45
280.2199 0.0644 42
293.2280 0.1659 107
295.2437 0.3756 242
311.2385 0.1572 101
//
system version 2.2.6-SNAPSHOT