ACCESSION: MSBNK-Nihon_Univ-NU000327
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$NAME: 3alpha,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Alloursocholic 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 BBA0096
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-PWNRUWOFSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-066r-9100700020-dded6572479bde307959
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  50.67 3719 8
  58.69 5777 12
  60.67 3697 8
  61.68 23493 50
  68.72 469385 999
  68.88 1968 4
  69.72 6968 15
  72.74 4777 10
  92.84 3757 8
  112.85 81612 174
  150.99 4486 10
  154.91 20242 43
  166.94 3189 7
  186.97 4333 9
  212.06 18357 39
  248.96 8507 18
  255.23 9633 21
  283.27 7965 17
  391.29 4895 10
  405.27 3909 8
  407.28 325480 693
  408.28 92054 196
  409.28 14999 32
  429.26 4853 10
  443.25 3017 6
  461.29 6410 14
  543.26 3443 7
  815.57 73925 157
  816.57 38871 83
  817.58 12370 26
  837.56 11949 25
  838.56 6507 14
//