ACCESSION: MSBNK-Nihon_Univ-NU000325
RECORD_TITLE: 3alpha,7alpha,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0a4i-1002900010-1404fd38e08c852b7022
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  56.71 6602 14
  61.68 3208 7
  68.76 47114 103
  69.76 2115 5
  79.72 1975 4
  80.84 2940 6
  82.82 6871 15
  94.86 5057 11
  108.92 3895 8
  112.85 5699 12
  122.96 4608 10
  151.04 3421 7
  205.14 4685 10
  207.16 2906 6
  233.15 14514 32
  234.15 3076 7
  235.16 3845 8
  261.21 3212 7
  285.22 2590 6
  287.24 3255 7
  289.22 6059 13
  301.22 3558 8
  303.23 9901 22
  315.26 4238 9
  317.25 4016 9
  325.25 3414 7
  327.26 3736 8
  333.28 3309 7
  341.25 9630 21
  342.25 2316 5
  343.26 14869 32
  344.27 3936 9
  345.28 5642 12
  359.26 17998 39
  360.26 4963 11
  361.27 28371 62
  362.28 8788 19
  363.29 10231 22
  364.30 2571 6
  377.31 2960 6
  389.27 5959 13
  391.28 4289 9
  393.30 12435 27
  394.31 3437 7
  395.31 17452 38
  396.32 5024 11
  405.26 8023 17
  407.28 458713 999
  407.66 3714 8
  408.28 131420 286
  409.28 22479 49
  410.29 2188 5
  421.29 4536 10
  439.30 2826 6
  443.25 5827 13
  477.32 2774 6
  521.27 3414 7
  797.56 4144 9
  815.57 43856 96
  816.57 23646 51
  817.58 8024 17
  837.56 12143 26
  838.56 6681 15
//