ACCESSION: MSBNK-Nihon_Univ-NU000324
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$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$SPLASH: splash10-0a4i-0001900000-1241a81d1204844fd520
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  61.68 8804 12
  68.76 15010 21
  79.72 2239 3
  82.82 1946 3
  96.78 2440 3
  112.85 2813 4
  233.15 4804 7
  303.23 3775 5
  341.25 4565 6
  343.27 9058 12
  345.28 4497 6
  359.26 11017 15
  360.27 2991 4
  361.27 22888 31
  362.28 6518 9
  363.29 9164 13
  377.31 2897 4
  389.27 5367 7
  391.28 9000 12
  392.29 2711 4
  393.30 11191 15
  394.31 2967 4
  395.31 17885 25
  396.32 5179 7
  405.26 10920 15
  406.27 3002 4
  407.28 726072 999
  407.80 2666 4
  408.28 239989 330
  409.28 37958 52
  410.29 3641 5
  421.29 7101 10
  439.30 5553 8
  443.25 3409 5
  477.32 4130 6
  797.56 3272 5
  815.57 47749 66
  816.57 25832 36
  817.58 8526 12
  837.56 8021 11
  838.56 4393 6
//