ACCESSION: MSBNK-Nihon_Univ-NU000678
RECORD_TITLE: 3,7-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 V
DATE: 2018.03.01
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-116-90. 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$NAME: 3,7-Dioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₆O₄
CH$EXACT_MASS: 388.26136
CH$SMILES: C(C3(C)4)([H])(CC(=O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(O)=O)[H])=O
CH$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$LINK: CHEMSPIDER 85006
CH$LINK: INCHIKEY IOOKJGQHLHXYEF-FFFIEFPASA-N
CH$LINK: LIPIDBANK BBA0136
CH$LINK: PUBCHEM CID:94192

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$SPLASH: splash10-000i-1009100100-7e2d04af867978aca158
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  61.97 16 161
  68.98 9 94
  96.95 4 44
  387.25 100 999
  388.25 29 286
  389.27 5 45
  419.28 13 134
  420.29 7 69
  775.53 10 96
  776.54 6 55
  797.50 2 24
  807.54 5 50
  808.56 4 37
//