ACCESSION: MSBNK-Nihon_Univ-NU000623
RECORD_TITLE: 3a,7a,15a-(OH)3-5b-cholanic 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-105-90. 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$NAME: 3a,7a,15a-(OH)3-5b-cholanic acid
CH$NAME: 3a,7a,15a-Trihydroxy-5b-cholan-24-oic Acid
CH$COMPOUND_CLASS: Natural Product; Bile acids
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])C(O)CC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-5-20(28)29)17-12-19(27)22-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17-,18-,19+,21+,22+,23+,24-/m1/s1
CH$LINK: CHEMSPIDER 4447242
CH$LINK: INCHIKEY KAOKDEFHEADBNL-BLLLHDCFSA-N
CH$LINK: LIPIDBANK BBA0695
CH$LINK: PUBCHEM CID:5284154

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$SPLASH: splash10-0a4i-1000900010-68186aa78ee40ef2519e
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  62.19 4 40
  69.17 11 107
  79.12 6 58
  113.09 2 21
  248.98 3 25
  407.28 100 999
  408.28 28 284
  409.28 5 48
  429.26 5 47
  439.29 4 35
  475.26 3 30
  815.52 11 112
  816.53 6 63
  817.54 2 20
  837.49 6 63
  838.51 3 34
//