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MassBank Record: NU000739

3,7,12-Trioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000739
RECORD_TITLE: 3,7,12-Trioxo-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-128-120. 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$NAME: 3,7,12-Trioxo-5a-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0udi-0002900010-6772d40a1943e75fd740
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  61.97 4 42
  69.02 3 30
  79.94 3 27
  96.95 4 39
  183.01 2 24
  249.15 2 23
  331.20 2 24
  339.24 3 33
  359.23 4 39
  383.22 21 214
  384.23 7 70
  401.23 100 999
  402.24 31 305
  403.24 6 62
  433.27 13 130
  434.27 4 37
  437.22 7 69
  439.21 4 44
  803.48 16 160
  804.50 9 86
  825.47 3 31
  835.53 3 27
//

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