ACCESSION: MSBNK-Nihon_Univ-NU000598
RECORD_TITLE: 3a,6b,7b-Trihydroxy-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-100-90. 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$NAME: 3a,6b,7b-Trihydroxy-5a-cholan-24-oic acid
CH$NAME: 3alpha,6beta,7beta-Trihydroxy-5alpha-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C32[H])(O)C(C(C(C2([H])CCC(C([H])(C(C)CCC(O)=O)4)(C3([H])CC4)C)(C)1)([H])CC(O)CC1)O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-19(26)27)15-5-6-16-20-17(9-11-23(15,16)2)24(3)10-8-14(25)12-18(24)21(28)22(20)29/h13-18,20-22,25,28-29H,4-12H2,1-3H3,(H,26,27)/t13-,14-,15-,16+,17+,18-,20+,21+,22-,23-,24-/m1/s1
CH$LINK: CHEMSPIDER 4446949
CH$LINK: INCHIKEY DKPMWHFRUGMUKF-HPGNVJJPSA-N
CH$LINK: LIPIDBANK BBA0075
CH$LINK: PUBCHEM CID:5283861

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$SPLASH: splash10-0a4i-1000900030-15288cd68b09ab6385f6
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  61.98 25 250
  255.25 4 36
  283.27 2 23
  391.29 2 20
  407.28 100 999
  408.28 30 303
  409.30 5 52
  439.32 4 40
  443.27 3 26
  465.26 3 28
  815.58 22 222
  816.59 11 112
  837.57 12 117
  838.58 7 74
//