ACCESSION: MSBNK-Nihon_Univ-NU000552
RECORD_TITLE: 3a,6b,7b,12a-(OH)4-5b-cholanic acid; LC-ESI-TOF; MS; NAGATIVE; in source decay -60 V
DATE: 2018.02.19
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-91-60. 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$NAME: 3a,6b,7b,12a-(OH)4-5b-cholanic acid
CH$NAME: 3a,6b,7b,12a-Tetrahydroxy-5b-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₆
CH$EXACT_MASS: 424.28249
CH$SMILES: C(C23[H])(O)C(C(C(C2([H])CC(C(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)O)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O6/c1-12(4-7-19(27)28)14-5-6-15-20-16(11-18(26)24(14,15)3)23(2)9-8-13(25)10-17(23)21(29)22(20)30/h12-18,20-22,25-26,29-30H,4-11H2,1-3H3,(H,27,28)/t12-,13-,14-,15+,16+,17+,18+,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446988
CH$LINK: INCHIKEY COCMFMBNEAMQMA-KREOYVNCSA-N
CH$LINK: LIPIDBANK BBA0121
CH$LINK: PUBCHEM CID:5283900

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$SPLASH: splash10-00dj-1000900060-a04bbc9470a76af8a112
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  61.97 11 108
  68.98 10 98
  89.01 2 23
  253.21 2 23
  255.23 3 30
  423.25 100 999
  424.26 30 300
  425.28 5 52
  459.24 10 104
  460.25 3 31
  461.23 3 33
  491.26 2 20
  847.53 52 519
  848.53 29 285
  849.55 10 95
  850.56 3 32
  869.54 4 37
  870.54 2 22
  883.54 4 37
  884.55 2 23
  885.52 2 22
//