ACCESSION: MSBNK-Nihon_Univ-NU000725
RECORD_TITLE: 3,7-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -150 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-125-150. 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$NAME: 3,7-Dioxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26135
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(=O)CC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-15,17-19,22H,4-13H2,1-3H3,(H,27,28)/t14-,15-,17-,18+,19+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447002
CH$LINK: INCHIKEY IOOKJGQHLHXYEF-JGDNTNEKSA-N
CH$LINK: LIPIDBANK BBA0137
CH$LINK: PUBCHEM CID:5283914

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$SPLASH: splash10-002r-1009400410-bf3782e63446dd576d23
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.97 6 59
  79.94 10 100
  96.95 8 80
  183.01 7 66
  387.25 100 999
  388.25 25 252
  419.28 8 77
  423.23 24 238
  424.25 7 68
  425.23 10 100
  464.60 6 64
  477.27 6 63
  734.43 5 54
  775.53 32 319
  776.54 19 188
  797.50 7 70
  807.54 8 81
  808.55 5 53
  875.61 6 58
  881.14 6 60
  984.80 8 77
//