ACCESSION: MSBNK-Nihon_Univ-NU000205
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -150 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$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$SPLASH: splash10-0btc-9311200000-dbbdea96ce83ebc96195
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.90 19494 905
  60.96 17145 796
  68.10 12409 576
  75.12 3949 183
  76.14 7715 358
  78.16 2940 137
  79.17 21512 999
  92.28 7981 371
  94.30 6140 285
  94.43 11490 534
  95.34 4175 194
  96.36 6691 311
  108.51 9513 442
  110.52 4004 186
  112.53 17544 815
  119.54 2540 118
  146.74 3143 146
  168.82 3515 163
  170.81 3077 143
  197.90 3501 163
  248.96 17284 803
  341.27 5233 243
  343.28 13267 616
  344.28 3561 165
  384.94 3933 183
  407.29 19428 902
  408.29 5680 264
  409.25 3518 163
  429.27 3105 144
  465.24 2760 128
//