ACCESSION: MSBNK-Nihon_Univ-NU000326
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-03di-5910400010-f16c8d60ccff0e490cfe
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.69 17815 30
  61.68 18011 31
  68.72 175234 297
  69.72 2210 4
  74.75 184213 312
  75.76 5005 8
  84.81 2315 4
  92.84 3225 5
  112.85 589330 999
  113.05 2995 5
  113.12 3792 6
  113.49 3127 5
  113.85 14195 24
  114.86 3058 5
  150.99 5622 10
  166.94 5257 9
  212.06 17667 30
  226.97 20291 34
  248.96 41022 70
  255.23 6747 11
  283.27 5442 9
  384.94 3366 6
  391.28 3348 6
  407.28 211515 359
  408.28 59752 101
  409.28 9806 17
  443.25 2904 5
  499.16 5449 9
  505.28 9070 15
  506.28 2932 5
  521.27 19385 33
  522.28 5710 10
  815.57 41881 71
  816.57 22574 38
  817.59 7044 12
  837.56 6930 12
  838.56 3692 6
//