ACCESSION: MSBNK-Nihon_Univ-NU000729
RECORD_TITLE: 3,12-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V
DATE: 2018.02.26
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-126-120. 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$NAME: 3,12-Dioxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26135
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17+,18-,19+,20+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447003
CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZSZPYHQRSA-N
CH$LINK: LIPIDBANK BBA00139
CH$LINK: PUBCHEM CID:5283915

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$SPLASH: splash10-000i-1009100100-e8983c40b6a675e40b4b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.97 4 42
  79.94 3 33
  96.95 9 89
  183.01 8 76
  325.24 5 48
  339.21 2 24
  343.26 4 45
  387.25 100 999
  388.25 28 283
  389.27 5 47
  419.28 6 64
  420.29 2 22
  423.23 13 129
  424.25 5 46
  425.23 5 54
  775.53 13 130
  776.54 7 73
  777.53 3 26
  797.50 5 45
  798.52 3 31
//