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
//