ACCESSION: MSBNK-Nihon_Univ-NU000722
RECORD_TITLE: 3,7-Dioxo-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 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-125-60. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-014r-9002000210-31b1d0c50a5f56486540
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.97 16 161
  68.98 100 999
  89.01 28 281
  93.03 3 29
  96.95 8 76
  112.98 11 105
  212.08 3 26
  387.25 38 383
  388.26 11 106
  419.28 8 84
  420.29 3 27
  423.24 3 30
  775.53 23 230
  776.54 13 132
  777.53 5 50
  807.55 10 98
  808.56 6 62
  809.58 4 37
//