ACCESSION: MSBNK-Nihon_Univ-NU000321
RECORD_TITLE: 3alpha,7alpha,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$NAME: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allocholic 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: CAS 2464-18-8
CH$LINK: KEGG C17737
CH$LINK: LIPIDBANK BBA0092
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-PGHAKIONSA-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$SPLASH: splash10-0cdi-4500900030-0bd7b3728fab3fd93170
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  58.69 18705 55
  61.68 18928 56
  68.72 66856 198
  74.75 124068 368
  75.76 3288 10
  88.82 1970 6
  112.85 262878 779
  113.85 4972 15
  212.06 10006 30
  226.97 2710 8
  248.96 10299 31
  250.14 2719 8
  255.23 3778 11
  283.27 2550 8
  391.28 6900 20
  405.27 4074 12
  407.28 336925 999
  408.28 97671 290
  409.28 16346 48
  421.29 2998 9
  439.30 3431 10
  443.25 3816 11
  505.28 3998 12
  521.27 15239 45
  522.27 4521 13
  799.57 7214 21
  800.59 3935 12
  815.57 98248 291
  816.57 53068 157
  817.58 16823 50
  818.58 4337 13
  837.56 4137 12
//