ACCESSION: MSBNK-Nihon_Univ-NU000208
RECORD_TITLE: 3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.01.28)
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$NAME: 3alpha,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O
CH$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$LINK: LIPIDBANK BBA0089
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-BJOVICNYSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-03di-9300000000-54d26535501cd113c334
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  56.88 4141 19
  57.94 2007 9
  58.91 4028 19
  59.93 5187 24
  60.96 214993 999
  63.98 2043 9
  68.06 18253 85
  76.14 38865 181
  77.16 2490 12
  78.16 13156 61
  79.17 18818 87
  88.34 2347 11
  90.32 2583 12
  92.28 6867 32
  92.39 3109 14
  94.30 7732 36
  95.34 5813 27
  96.36 80925 376
  98.38 5542 26
  108.51 42055 195
  109.52 2718 13
  110.52 17830 83
  112.53 2703 13
  118.53 3727 17
  122.63 5033 23
  123.53 6439 30
  125.54 5443 25
  132.55 9933 46
  134.56 9850 46
  136.57 3048 14
  140.75 7002 33
  150.75 3342 16
  154.74 4950 23
  168.82 11251 52
  170.82 3508 16
  176.81 3700 17
  182.88 2917 14
  186.88 2477 12
  200.93 3591 17
  212.03 5096 24
  227.18 2497 12
  255.24 9154 43
  260.88 3330 15
  283.28 6252 29
  407.29 35608 165
  408.29 10603 49
//