ACCESSION: MSBNK-Nihon_Univ-NU000726
RECORD_TITLE: 3,12-Dioxo-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-126-30. 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$NAME: 3,12-Dioxo-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26135
CH$SMILES: CC(CCC(=O)O)C1CCC2C1(C(=O)CC3C2CCC4C3(CCC(=O)C4)C)C
CH$IUPAC: InChI=1S/C24H36O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-15,17-20H,4-13H2,1-3H3,(H,27,28)/t14-,15+,17+,18-,19+,20+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447003
CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZSZPYHQRSA-N
CH$LINK: LIPIDBANK BBA00139
CH$LINK: PUBCHEM CID:5283915

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$SPLASH: splash10-01p9-9401200000-58693b62cb58e81ddff0
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  59.00 3 31
  61.97 6 62
  68.98 26 257
  74.99 7 69
  87.00 3 31
  89.01 100 999
  90.01 4 42
  96.95 5 46
  112.97 72 717
  137.03 2 23
  387.25 16 163
  388.26 5 51
  419.28 2 25
  423.23 11 108
  424.24 4 39
  425.23 4 44
  433.27 3 26
  477.28 15 154
  478.30 5 51
  501.26 4 39
  775.53 8 83
  776.54 5 47
  777.53 2 20
//