ACCESSION: MSBNK-Nihon_Univ-NU000666
RECORD_TITLE: 12-Oxo-5b-cholan-24-ic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 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-114-30. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-03dr-9501200100-e27dd01e1bdf345c97f9
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  59.01 7 70
  61.98 29 294
  68.99 35 347
  75.00 8 83
  87.00 6 57
  89.02 75 749
  90.02 3 30
  112.98 100 999
  212.08 4 43
  248.97 2 21
  373.28 10 101
  375.29 10 96
  376.31 3 25
  409.26 2 21
  411.27 14 142
  412.29 4 39
  413.27 4 41
  419.27 3 26
  463.31 2 23
  465.32 8 78
  466.33 2 23
  489.29 6 63
  747.57 2 21
  749.57 5 49
  750.59 3 28
  751.61 6 56
  752.62 5 46
//