ACCESSION: MSBNK-Nihon_Univ-NU000625
RECORD_TITLE: 3a,7a,15a-(OH)3-5b-cholanic acid; LC-ESI-TOF; MS; NEGATIVE; In source decay -150 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-105-150. 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: SCAN_RANGE_M/Z 100-1000

PK$SPLASH: splash10-0a4i-1111900030-1ae1dc8ef31f7c8c66c4
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  63.16 8 79
  69.18 6 57
  79.12 15 149
  80.11 3 33
  95.18 3 35
  113.09 12 125
  119.14 2 23
  155.03 2 24
  167.05 4 36
  183.06 6 58
  248.98 26 256
  271.22 3 35
  325.26 4 35
  389.26 19 191
  390.27 6 57
  391.22 6 55
  393.24 2 22
  407.28 100 999
  408.27 29 291
  409.28 7 74
  429.26 19 194
  430.26 6 56
  439.30 3 31
  465.23 3 26
  521.26 5 48
  815.51 3 26
  837.51 27 266
  838.51 14 144
  839.50 5 54
  859.48 9 88
  860.50 5 51
  861.50 2 21
//