ACCESSION: MSBNK-Nihon_Univ-NU000701
RECORD_TITLE: 6-Oxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -30 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-121-30. 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$NAME: 6-Oxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₈O₃
CH$EXACT_MASS: 374.2821
CH$SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CCCC4)C)C
CH$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$LINK: CHEMSPIDER 4446997
CH$LINK: INCHIKEY WIYCLWGXUJWTBW-CTICWCIZSA-N
CH$LINK: LIPIDBANK BBA0130
CH$LINK: PUBCHEM CID:5283909

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$SPLASH: splash10-03di-8904700500-efc91a2adaa067165a7f
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  59.00 5 48
  61.97 19 193
  68.98 34 335
  74.99 13 131
  89.01 22 221
  96.95 4 37
  112.97 100 999
  113.98 2 24
  212.08 5 48
  248.96 3 29
  373.27 36 360
  374.28 10 97
  405.31 3 26
  409.26 11 105
  410.26 2 22
  411.25 4 35
  419.28 12 117
  420.29 3 35
  436.27 5 47
  463.32 10 104
  464.32 4 38
  487.27 23 226
  488.29 7 71
  747.56 32 323
  748.57 18 177
  749.59 6 61
  783.55 3 27
  785.56 2 20
//