ACCESSION: MSBNK-Nihon_Univ-NU000667
RECORD_TITLE: 12-Oxo-5b-cholan-24-ic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 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-114-60. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-02t9-9003000000-6a9dfedf36af3ae68533
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.98 69 687
  68.99 100 999
  89.02 15 153
  93.04 3 35
  112.98 14 143
  212.08 3 31
  255.24 3 27
  265.15 5 45
  311.17 5 49
  325.19 5 49
  339.21 4 39
  373.28 18 178
  374.28 3 35
  375.29 35 346
  376.30 10 102
  411.27 5 48
  749.57 2 24
  751.61 5 47
  752.62 4 42
//