ACCESSION: MSBNK-Nihon_Univ-NU000204
RECORD_TITLE: 3alpha,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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$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$SPLASH: splash10-0bt9-9200500000-a33daa0b835bae8b605e
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  56.88 2278 29
  58.90 15257 194
  59.93 2898 37
  60.96 66206 843
  62.96 2494 32
  68.06 11322 144
  75.12 3224 41
  76.14 15280 194
  78.16 5636 72
  79.17 29497 375
  80.20 4183 53
  92.28 6015 77
  94.30 4515 57
  94.43 2561 33
  95.34 5695 72
  96.36 21083 268
  108.50 16397 209
  110.52 7646 97
  112.53 15500 197
  140.75 2884 37
  146.74 2366 30
  154.77 2751 35
  168.82 7768 99
  170.82 3542 45
  197.89 2325 30
  200.93 2721 35
  248.96 12593 160
  341.26 3183 41
  343.28 12546 160
  344.28 2798 36
  384.94 3028 39
  407.29 78497 999
  408.29 23333 297
  409.29 4765 61
  429.27 5939 76
  465.24 3775 48
//