ACCESSION: MSBNK-Nihon_Univ-NU000201
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$NAME: Lagocholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: [C@@]([C@]1(C)4)([H])(C[C@H](O)CC4)C[C@H]([C@@]([C@]2([H])3)([C@]1([H])C[C@H]([C@]2(C)[C@H](CC3)[C@@]([H])(C)CCC(O)=O)O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15+,16+,17-,18-,19+,20+,22-,23-,24+/m0/s1
CH$LINK: KEGG C04661
CH$LINK: LIPIDBANK BBA0085
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-IDIMTOGTSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-03di-7910000000-5b29301ad68bbbf6a251
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  57.94 89170 131
  58.95 2299 3
  59.95 31284 46
  60.96 108816 160
  68.06 163157 239
  74.16 130646 192
  75.17 3390 5
  84.26 8931 13
  88.34 36339 53
  92.39 2709 4
  94.36 14215 21
  96.36 40166 59
  98.38 4132 6
  102.43 3506 5
  108.50 9376 14
  110.52 6045 9
  112.53 680864 999
  112.81 3044 4
  113.17 6027 9
  113.27 2434 4
  113.54 18230 27
  114.55 4302 6
  130.63 7449 11
  132.55 3188 5
  132.64 4290 6
  134.56 3735 5
  140.74 4201 6
  142.85 2597 4
  154.79 4656 7
  156.93 3112 5
  166.84 4929 7
  170.80 3353 5
  172.82 4713 7
  178.86 5671 8
  208.93 4204 6
  210.93 4008 6
  212.03 12068 18
  223.77 2810 4
  226.96 12876 19
  227.18 4780 7
  241.21 2767 4
  248.96 41372 61
  253.22 3585 5
  255.24 10242 15
  280.99 3284 5
  283.28 4990 7
  362.95 8275 12
  384.94 9672 14
  407.28 32727 48
  408.29 9435 14
  443.26 3123 5
  503.27 6205 9
  521.28 3084 5
//