ACCESSION: MSBNK-Nihon_Univ-NU000669
RECORD_TITLE: 12-Oxo-5b-cholan-24-ic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
DATE: 2018.03.01
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY
COPYRIGHT: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: BA-114-120. In-source decay
COMMENT: 1 microL of the bile acid in MeOH solution was flow injected. Sampling interval was 1 Hz.
COMMENT: This record was created by the financial support of MEXT/JSPS KAKENHI Grant Number 17HP8021 (2017) to the MassBank database committee of the Mass Spectrometry Society of Japan.

CH$NAME: 12-Oxo-5b-cholan-24-ic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.28210
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCCC4)C)C
CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4446999
CH$LINK: INCHIKEY RVGVSOKFBAOUCH-LDTZHDHYSA-N
CH$LINK: LIPIDBANK BBA0132
CH$LINK: PUBCHEM CID:5283911

AC$INSTRUMENT: JMS-T100LP, JEOL
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-004i-3109000000-34b744ae76e8831ce556
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.98 66 664
  79.95 10 104
  96.96 20 203
  183.01 37 367
  227.21 6 64
  311.17 7 74
  325.19 9 89
  329.29 17 173
  331.31 6 62
  339.23 10 98
  349.04 5 53
  373.27 43 432
  374.28 7 72
  375.28 100 999
  376.30 26 258
  395.28 8 79
  411.27 6 59
  443.34 5 53
  530.35 6 56
  680.42 6 63
//