ACCESSION: MSBNK-Nihon_Univ-NU000737
RECORD_TITLE: 3,7,12-Trioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 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-128-60. 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$NAME: 3,7,12-Trioxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₄O₅
CH$EXACT_MASS: 402.24063
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2C(=O)CC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14-,16-,17+,18+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447208
CH$LINK: INCHIKEY OHXPGWPVLFPUSM-NHJLYVEHSA-N
CH$LINK: LIPIDBANK BBA0659
CH$LINK: PUBCHEM CID:5284120

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$SPLASH: splash10-0uxr-9000500040-b5f87050fd266335a96c
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.97 17 172
  68.98 100 999
  89.01 21 213
  96.95 6 57
  112.98 14 141
  212.08 3 28
  401.23 46 463
  402.25 14 143
  403.24 4 38
  433.27 13 130
  434.27 4 38
  437.22 6 65
  439.21 3 25
  803.48 35 347
  804.49 19 188
  805.49 10 101
  835.53 9 89
  836.53 5 52
//