ACCESSION: MSBNK-Nihon_Univ-NU000562
RECORD_TITLE: 6a-Hydroxy-5a-cholan-24-oic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -60 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-93-60. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0fb9-4049000500-f3fe82329cdbe6af501e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  62.01 15 153
  69.01 44 440
  89.03 6 65
  112.99 5 49
  212.08 4 43
  227.20 5 48
  241.21 5 53
  253.21 18 175
  254.22 3 29
  255.23 21 206
  256.23 4 37
  267.22 2 22
  269.24 2 23
  281.25 5 54
  283.26 6 63
  311.18 4 38
  325.19 3 29
  339.21 2 21
  375.28 100 999
  376.29 28 282
  377.30 3 27
  407.32 5 48
  421.30 2 25
  716.26 2 22
  723.84 2 21
  751.58 38 376
  752.60 22 216
  753.61 7 73
  773.56 4 42
  774.59 3 29
//