ACCESSION: MSBNK-Nihon_Univ-NU000642
RECORD_TITLE: 3a,7a,16b-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; in source decay -60 V
DATE: 2018.02.21
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-109-60. 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$NAME: 3a,7a,16b-(OH)3-5b-cholanic acid
CH$NAME: 3a,7a,16b-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])CC(C1([H])C(C)CCC(O)=O)O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-5-20(28)29)22-19(27)12-17-21-16(7-9-24(17,22)3)23(2)8-6-15(25)10-14(23)11-18(21)26/h13-19,21-22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16+,17+,18-,19+,21-,22+,23+,24+/m1/s1
CH$LINK: CHEMSPIDER 9048531
CH$LINK: INCHIKEY PFMAXGIVRQIQPX-VSYGMGLYSA-N
CH$LINK: PUBCHEM CID:10873253

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$SPLASH: splash10-0a4i-4001900100-2165172e35ed24866054
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  59.22 11 110
  62.19 5 45
  69.18 45 445
  113.09 8 76
  212.11 2 20
  255.26 3 28
  367.27 3 29
  389.27 10 98
  390.27 3 29
  407.28 100 999
  408.28 28 283
  409.29 5 53
  435.27 2 23
  797.51 14 140
  798.52 8 76
  799.52 3 25
  815.53 6 61
  816.53 3 34
  837.51 3 32
//