ACCESSION: MSBNK-Nihon_Univ-NU000679
RECORD_TITLE: 3,7-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 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-116-120. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-000i-0009000100-bc815d34689067d99ae7
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  61.97 6 60
  79.94 4 40
  96.95 3 28
  273.23 2 23
  317.21 2 25
  387.25 100 999
  388.25 29 286
  389.27 5 47
  419.28 7 74
  420.29 3 28
  775.54 9 86
  776.54 5 48
  797.50 4 39
  798.52 2 21
  807.54 3 34
  808.56 2 24
//