MassBank Record: MSBNK-MSSJ-MSJ00436
ACCESSION: MSBNK-MSSJ-MSJ00436
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 40 V
DATE: 2021.02.09
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 40 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$SPLASH: splash10-0f72-1940000000-99a992dab9c90f324bb3
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
55.0555 0.281 139
57.0712 0.120 59
67.0557 0.150 74
69.0713 0.261 130
71.0870 0.074 37
79.0558 0.122 60
81.0715 0.378 188
83.0871 0.235 117
91.0559 0.186 92
93.0715 0.337 167
95.0871 0.852 422
97.1028 0.416 206
105.0715 0.435 216
107.0871 0.818 406
109.1028 0.810 402
111.0822 0.126 62
117.0716 0.073 36
119.0872 0.982 487
121.1028 0.688 341
123.1185 0.306 152
131.0871 0.354 175
133.1028 1.051 521
135.1184 0.573 284
137.1342 0.102 51
143.0872 0.158 78
145.1029 0.970 481
147.1184 0.992 492
149.1341 0.258 128
151.0770 0.068 34
151.1134 0.069 34
153.0928 0.074 37
155.0875 0.055 27
157.1029 0.415 206
159.1186 1.620 803
161.0979 0.077 38
161.1341 0.678 336
163.1498 0.204 101
165.0928 0.125 62
169.1029 0.130 65
171.1186 0.457 226
173.1342 0.775 384
175.1134 0.097 48
175.1499 0.402 200
177.0928 0.065 32
177.1656 0.112 55
179.1086 0.121 60
183.1186 0.198 98
185.1343 0.458 227
187.1499 0.936 464
189.1292 0.060 30
189.1655 1.006 499
191.1085 0.099 49
191.1813 0.117 58
193.1243 0.090 45
195.1182 0.060 30
197.1343 0.220 109
199.1499 0.588 292
201.1656 2.015 999
203.1448 0.057 28
203.1812 0.481 239
205.1242 0.069 34
205.1605 0.100 50
207.1398 0.068 34
207.1761 0.134 67
209.1341 0.108 54
211.1500 0.329 163
213.1657 0.611 303
215.1813 0.465 231
217.1968 0.097 48
219.1399 0.069 34
219.1763 0.075 37
223.1501 0.173 86
225.1656 0.414 205
227.1814 0.435 216
229.1970 0.101 50
237.1657 0.159 79
239.1813 0.342 169
241.1969 0.250 124
243.1765 0.058 29
245.1555 0.072 35
245.1918 0.102 51
251.1815 0.135 67
253.1970 0.269 133
255.2124 0.088 44
257.1920 0.062 31
265.1969 0.078 39
267.2127 0.095 47
269.2280 0.106 53
271.2075 0.082 40
279.2125 0.084 42
293.2281 0.475 235
295.2437 1.365 677
311.2387 0.881 437
313.2544 0.356 176
315.2334 0.085 42
355.2644 0.103 51
405.3528 0.219 108
423.3632 0.206 102
451.3580 0.398 197
//