ACCESSION: MSBNK-Nihon_Univ-NU000358
RECORD_TITLE: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.02.27)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 3beta,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16-,17+,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0099
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-ODBXGGFUSA-N

AC$INSTRUMENT: JMS-T100LP, JEOL Ltd.
AC$INSTRUMENT_TYPE: LC-ESI-TOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 250 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_GUIDE_PEAK_VOLTAGE 1500 V
AC$MASS_SPECTROMETRY: LENS_VOLTAGE -10 V
AC$MASS_SPECTROMETRY: NEEDLE_VOLTAGE -2000 V
AC$MASS_SPECTROMETRY: NEBULIZING_GAS N2
AC$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-1000900010-85b7f5e6a4536a580edf
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  61.68 63871 101
  68.72 42302 67
  79.72 2912 5
  96.78 3128 5
  112.85 5065 8
  250.14 3101 5
  255.23 13819 22
  256.24 2404 4
  265.15 3178 5
  283.27 10918 17
  311.17 3857 6
  325.19 4743 8
  339.20 3784 6
  361.28 5995 9
  375.29 2571 4
  391.29 11922 19
  392.29 3566 6
  405.27 7710 12
  407.28 630498 999
  407.80 2096 3
  408.28 188595 299
  409.29 30682 49
  410.29 2780 4
  429.26 3939 6
  443.25 5333 8
  485.28 6824 11
  815.57 50996 81
  816.58 27620 44
  817.59 8845 14
  837.56 13034 21
  838.56 7007 11
//