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MassBank Record: MSBNK-Nihon_Univ-NU000660

6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -150 V

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

ACCESSION: MSBNK-Nihon_Univ-NU000660
RECORD_TITLE: 6-Oxo-5b-cholan-24-oic Acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -150 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-112-150. 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$NAME: 6-Oxo-5b-cholan-24-oic Acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-00di-0009000300-a98d576f41c8b0ae8ef2
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  61.98 4 38
  79.95 5 46
  96.96 3 34
  183.01 4 35
  373.27 100 999
  374.27 20 199
  375.29 5 49
  405.31 4 37
  409.25 3 34
  436.29 6 62
  507.15 3 31
  585.48 3 29
  613.18 2 20
  715.40 5 48
  733.61 4 37
  747.56 23 232
  748.56 14 144
  763.57 3 32
  769.56 6 59
  811.59 2 23
  836.02 3 25
  856.68 2 20
  890.40 2 20
  911.70 4 42
  961.59 2 22
  975.59 2 21
//

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