MassBank Record: MSBNK-MSSJ-MSJ00435
ACCESSION: MSBNK-MSSJ-MSJ00435
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; POSITIVE; [M+H]+; CID; 30 V
DATE: 2020.12.24
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 30 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$SPLASH: splash10-0w29-1983400000-3428b131dbe4034e7622
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
55.0555 0.09925 27
57.0712 0.0551 15
67.0556 0.05969 16
69.0713 0.10491 29
71.087 0.05353 15
81.0714 0.17932 49
83.0871 0.13063 36
91.0558 0.07304 20
93.0714 0.12985 35
95.0871 0.50626 138
97.1027 0.33905 92
105.0715 0.16943 46
107.0871 0.42531 116
109.1027 0.62742 171
111.082 0.09184 25
119.0871 0.55096 150
121.1027 0.45768 124
123.1184 0.24655 67
131.0872 0.17099 46
133.1027 0.58425 159
135.1183 0.41058 112
137.1342 0.1054 29
143.0872 0.05813 16
145.1028 0.55616 151
147.1183 0.66563 181
149.1341 0.28443 77
151.1133 0.05904 16
153.0926 0.06951 19
157.1028 0.19028 52
159.1185 1.08074 294
161.1341 0.51527 140
163.1498 0.27376 74
165.0926 0.14634 40
167.1082 0.08357 23
171.1184 0.26159 71
173.1341 0.54513 148
175.1135 0.10648 29
175.1497 0.41078 112
177.0926 0.06628 18
177.1655 0.1844 50
179.1084 0.20072 55
179.1446 0.08964 24
183.1186 0.10385 28
185.1341 0.31247 85
187.1498 1.08777 296
189.1654 1.40977 383
191.1083 0.15763 43
191.1448 0.07252 20
191.1811 0.26384 72
193.1241 0.24677 67
197.1342 0.13226 36
199.1498 0.51999 141
201.1654 3.28215 892
203.1811 0.88011 239
205.1241 0.10636 29
205.1605 0.17624 48
207.1398 0.14372 39
207.1761 0.40976 111
211.1499 0.24926 68
213.1656 0.74446 202
215.1812 0.72948 198
217.1968 0.24393 66
219.1397 0.10401 28
219.1761 0.15299 42
223.1499 0.10798 29
225.1656 0.27725 75
227.1812 0.34329 93
229.1969 0.13516 37
231.176 0.08659 24
233.1552 0.08389 23
237.1656 0.09936 27
239.1811 0.27324 74
241.1968 0.27563 75
243.1761 0.09459 26
245.1554 0.11585 31
245.1918 0.20572 56
247.1711 0.18485 50
251.1814 0.11654 32
253.1968 0.22619 61
255.2123 0.10094 27
259.1711 0.11245 31
259.2074 0.10376 28
261.1866 0.23427 64
269.228 0.14891 40
271.2075 0.15233 41
293.228 0.65652 179
295.2436 2.52655 687
311.2384 2.14718 584
313.2541 1.43952 391
315.2334 0.40909 111
329.2489 0.14568 40
355.2644 0.53191 145
367.2644 0.20221 55
381.28 0.16209 44
405.3526 0.57035 155
423.3629 1.35485 368
433.3475 0.47762 130
451.3577 3.67427 999
469.3302 0.29814 81
469.3682 1.13513 309
//