ACCESSION: MSBNK-Nihon_Univ-NU000563
RECORD_TITLE: 6a-Hydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -90 V
DATE: 2018.02.20
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-93-90. 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$NAME: 6a-Hydroxy-5a-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₃
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4)([H])CC(C(C3(C)2)([H])CCCC2)O[H])[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-10-22(26)27)17-8-9-18-16-14-21(25)20-6-4-5-12-23(20,2)19(16)11-13-24(17,18)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17-,18+,19+,20-,21+,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446894
CH$LINK: INCHIKEY AOZMFMMOEOBOTA-JHFIDHCDSA-N
CH$LINK: LIPIDBANK BBA0009
CH$LINK: PUBCHEM CID:5283806
CH$LINK: COMPTOX DTXSID20998339

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$SPLASH: splash10-004i-0009000100-23d48b01b04922e60be1
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  62.01 9 94
  69.01 2 24
  253.21 4 43
  255.23 7 65
  281.24 2 22
  283.26 3 29
  311.17 4 42
  325.19 4 38
  339.20 3 29
  375.28 100 999
  376.28 31 306
  377.30 3 30
  407.31 5 47
  751.60 6 57
  752.61 3 33
  773.56 5 46
  774.58 4 42
//