ACCESSION: MSBNK-Nihon_Univ-NU000684
RECORD_TITLE: 3,12-Dioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -120 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-117-120. 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$NAME: 3,12-Dioxo-5b-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-000i-1109000100-df43d9101884a688a63b
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  61.97 12 116
  79.94 4 36
  96.95 5 50
  183.01 15 150
  184.01 3 25
  311.18 3 32
  325.20 8 79
  339.20 6 65
  343.26 3 28
  387.25 100 999
  388.25 28 284
  389.27 5 46
  398.58 2 23
  419.28 6 61
  775.53 10 100
  776.54 6 62
  797.49 5 47
  798.53 3 26
  811.51 3 28
//