ACCESSION: MSBNK-MSSJ-MSJ00445
RECORD_TITLE: Dehydroeburicoic acid; ESI-QTOF; MS2; NEGATIVE; [M-H]-; CID; 60 V
DATE: 2021.03.23
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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 V
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI

MS$FOCUSED_ION: PRECURSOR_M/Z 467.35307
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-01bi-1019500000-d33fdb03ac21afcf96c0
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  44.9978 0.08 5
  71.0498 0.09 6
  85.0656 0.16 10
  95.0500 0.10 6
  97.0656 2.34 151
  99.0813 0.43 28
  237.1647 0.29 19
  239.1805 0.58 37
  251.1806 0.18 12
  267.2118 0.76 49
  269.1911 1.91 123
  279.1757 0.29 18
  291.1757 0.25 16
  291.2119 0.28 18
  293.1913 0.44 28
  295.2070 0.26 17
  305.1912 0.67 43
  306.1988 0.36 23
  307.2070 1.02 66
  309.2225 3.04 196
  321.2226 1.85 119
  321.2577 0.36 23
  323.2382 5.70 366
  337.2536 10.03 645
  339.2695 1.38 89
  353.2487 0.61 39
  371.2592 2.46 158
  373.2536 0.42 27
  383.2591 0.35 23
  437.3059 0.43 27
  467.3526 15.53 999
//