ACCESSION: MSBNK-Nihon_Univ-NU000335
RECORD_TITLE: 3alpha,7alpha,12beta-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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0093
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OFYMMLAUSA-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$SPLASH: splash10-0a4i-3003900010-452bde56bd62def68d18
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  56.71 5317 15
  61.68 6438 18
  68.76 81107 232
  69.76 3518 10
  70.78 2718 8
  79.72 25174 72
  80.80 2391 7
  82.82 7174 21
  94.86 7675 22
  95.77 4839 14
  96.78 38131 109
  108.92 4408 13
  112.85 7851 22
  122.96 2480 7
  124.98 2894 8
  139.02 7119 20
  182.98 6327 18
  203.12 4930 14
  205.14 9383 27
  233.18 5562 16
  248.96 2401 7
  291.24 3197 9
  301.23 2795 8
  317.25 8143 23
  319.27 2725 8
  325.24 3423 10
  327.24 4797 14
  331.26 5064 14
  341.25 12298 35
  342.25 3109 9
  343.27 18893 54
  344.27 5563 16
  345.27 3953 11
  353.21 3211 9
  359.26 45622 131
  360.27 12677 36
  361.28 30546 87
  362.28 8918 26
  363.29 3363 10
  389.27 6412 18
  391.28 3006 9
  393.30 12778 37
  394.31 3530 10
  395.32 2840 8
  397.23 2465 7
  405.27 4254 12
  407.28 349229 999
  408.28 99382 284
  409.28 16421 47
  439.30 5074 15
  443.25 10682 31
  444.26 2903 8
  445.25 3516 10
  470.28 2970 8
  485.28 4091 12
  521.28 3223 9
  815.57 46968 134
  816.57 25346 73
  817.59 8225 24
  837.56 13809 40
  838.56 7491 21
//