ACCESSION: MSBNK-Nihon_Univ-NU000202
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-014i-9110000000-251e086cdd40149861d2
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.88 3284 7
  57.94 69167 142
  59.94 9023 18
  60.96 126644 259
  68.06 488312 999
  68.22 1762 4
  69.08 7193 15
  72.13 3532 7
  76.14 4789 10
  78.16 5434 11
  84.26 26660 55
  88.34 14052 29
  92.39 6653 14
  94.36 4094 8
  96.36 42644 87
  98.39 6195 13
  102.43 7961 16
  108.50 7418 15
  110.51 15597 32
  112.53 65974 135
  118.58 4243 9
  122.63 2815 6
  130.66 2981 6
  142.85 2385 5
  150.75 2524 5
  154.77 11263 23
  156.93 5287 11
  171.00 2640 5
  186.90 5793 12
  212.03 25167 51
  213.04 3099 6
  214.94 4081 8
  227.18 7379 15
  241.21 4251 9
  242.18 3559 7
  248.96 4747 10
  253.22 4967 10
  255.24 13555 28
  256.24 2611 5
  265.16 3224 7
  268.97 4536 9
  280.99 4629 9
  281.26 3106 6
  283.28 5093 10
  308.99 4329 9
  362.95 10988 22
  407.29 33186 68
  408.29 9084 19
//