MassBank Record: MSBNK-MSSJ-MSJ00432
ACCESSION: MSBNK-MSSJ-MSJ00432
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS; POSITIVE
DATE: 2021.01.16
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 MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
PK$SPLASH: splash10-01r6-0000940502-82cf202652001984a32f
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
451.3567 60.995 240
469.3671 154.68 610
470.3708 48.114 190
491.3492 253.45 999
492.3527 79.654 314
513.3314 210.85 831
514.3349 66.627 263
725.5309 91.939 362
726.0324 93.9 370
726.5339 50.736 200
736.5222 52.67 208
737.0236 51.644 204
971.2048 74.561 294
981.6945 59.027 233
982.196 64.597 255
//