ACCESSION: MSBNK-Nihon_Univ-NU000224
RECORD_TITLE: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$NAME: 3beta,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0087
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-WZNOYYHXSA-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$SPLASH: splash10-08i0-9200100000-90ddd67e88085688be98
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  56.88 4131 50
  58.90 20818 254
  59.93 2939 36
  60.96 81869 999
  62.96 4124 50
  68.06 2337 29
  75.12 4374 53
  76.14 21132 258
  77.16 2298 28
  78.16 10073 123
  79.17 53113 648
  80.20 3085 38
  81.19 2852 35
  88.34 2504 31
  92.29 6001 73
  94.30 5194 63
  95.34 9211 112
  96.36 36177 441
  98.38 2450 30
  108.50 23341 285
  110.52 13643 166
  112.53 7675 94
  118.53 3150 38
  122.63 2577 31
  140.75 4080 50
  146.74 2288 28
  150.75 3305 40
  168.82 10805 132
  170.82 4176 51
  182.89 2834 35
  200.93 3503 43
  343.28 5639 69
  405.27 8438 103
  407.29 33643 411
  408.29 9849 120
//