ACCESSION: MSBNK-Nihon_Univ-NU000683
RECORD_TITLE: 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
DATE: 2018.03.05
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-117-90. 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$NAME: 3,12-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4=O)([H])CCC(C3(C)2)([H])CC(=O)CC2)[H]
CH$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$LINK: CHEMSPIDER 85057
CH$LINK: INCHIKEY XNTYYYINMGRBQW-ZEZONBOOSA-N
CH$LINK: LIPIDBANK BBA0138
CH$LINK: PUBCHEM CID:94248
CH$LINK: COMPTOX DTXSID70183753

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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-000i-2009000100-e12868535b7b20ec7837
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  61.97 22 225
  68.98 8 83
  79.94 2 22
  96.95 6 58
  311.18 4 36
  325.19 6 63
  326.21 3 31
  339.21 6 55
  387.25 100 999
  388.25 29 286
  389.27 5 45
  419.28 9 89
  420.29 2 25
  775.53 11 112
  776.54 6 61
  777.53 2 21
  797.50 4 37
  798.53 3 26
//