ACCESSION: MSBNK-Nihon_Univ-NU000693
RECORD_TITLE: 3,7,12-Trioxo-5b-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -90 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-119-90. 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$NAME: 3,7,12-Trioxo-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₃₄O₅
CH$EXACT_MASS: 402.24063
CH$SMILES: O=C(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@H]3[C@H](CC(=O)[C@]12C)[C@@]4(C)CCC(=O)C[C@H]4CC3=O
CH$IUPAC: InChI=1S/C24H34O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-14,16-18,22H,4-12H2,1-3H3,(H,28,29)/t13-,14+,16-,17+,18+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 6422
CH$LINK: INCHIKEY OHXPGWPVLFPUSM-KLRNGDHRSA-N
CH$LINK: LIPIDBANK BBA0106
CH$LINK: PUBCHEM CID:11869222
CH$LINK: COMPTOX DTXSID2022888

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$SPLASH: splash10-0udi-1000900020-f6524e7393c726923500
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  61.97 13 126
  68.98 8 83
  79.94 2 24
  96.95 4 42
  249.15 3 26
  291.15 4 35
  325.19 3 25
  331.20 6 63
  339.21 2 21
  401.23 100 999
  402.24 30 302
  403.24 5 48
  433.27 15 146
  434.27 3 30
  803.48 20 198
  804.49 11 108
  825.48 3 32
  835.54 5 45
  836.53 3 25
  857.52 3 30
//