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MassBank Record: NU000656

6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V

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

ACCESSION: NU000656
RECORD_TITLE: 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 V
DATE: 2018.02.20
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-112-30. 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$NAME: 6-Oxo-5b-cholan-24-oic Acid
CH$NAME: 6-Oxo-5b-cholanic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C24H38O3
CH$EXACT_MASS: 374.28210
CH$SMILES: C(C3(C)4)([H])(CCCC4)C(=O)CC(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H]
CH$IUPAC: InChI=1S/C24H38O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-20H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446996
CH$LINK: INCHIKEY WIYCLWGXUJWTBW-UPVUKQMHSA-N
CH$LINK: LIPIDBANK BBA0129
CH$LINK: PUBCHEM CID:5283908

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$SPLASH: splash10-03di-9712200000-088c52762f6cb15d809b
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  59.01 7 72
  61.98 15 150
  68.99 36 360
  75.00 16 160
  89.02 39 386
  96.96 4 40
  112.98 100 999
  113.99 3 30
  212.07 18 178
  373.27 24 239
  374.28 8 82
  409.26 3 26
  419.28 11 114
  420.31 4 38
  463.31 7 75
  464.34 3 25
  487.28 7 73
  586.38 3 30
  747.57 7 68
  748.57 4 44
//

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