ACCESSION: MSBNK-Nihon_Univ-NU000730
RECORD_TITLE: 3,12-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 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-126-150. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-00bi-2109601720-6e44842b2a59bb687771
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  61.97 7 73
  79.94 17 168
  96.95 12 120
  119.04 8 82
  183.01 16 161
  325.24 7 73
  343.26 8 81
  387.25 100 999
  388.25 28 285
  423.23 61 613
  424.24 20 201
  425.23 26 260
  594.64 8 82
  619.68 7 74
  630.12 9 87
  775.52 55 547
  776.54 31 309
  777.53 12 121
  797.50 15 151
  798.52 9 91
  857.51 12 121
  873.42 10 102
  892.44 10 104
//