ACCESSION: MSBNK-Nihon_Univ-NU000226
RECORD_TITLE: 3beta,7beta,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$NAME: 3beta,7beta,12beta-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0091
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-SHFFZNEJSA-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$SPLASH: splash10-03di-9600000000-558b27ca74ba6496e7b2
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  57.94 85844 216
  58.95 2651 7
  59.95 58140 146
  60.96 161897 408
  68.06 65986 166
  73.16 2749 7
  74.16 160015 403
  75.17 4209 11
  84.26 8425 21
  88.34 87625 221
  89.35 2627 7
  90.38 23220 58
  92.29 1831 5
  92.39 3254 8
  94.36 22121 56
  96.36 65469 165
  98.38 4820 12
  108.50 14979 38
  110.52 9448 24
  112.53 396586 999
  112.73 1402 4
  113.54 8920 22
  114.55 2584 7
  120.63 2754 7
  123.53 3216 8
  125.54 2428 6
  126.66 6656 17
  127.69 7286 18
  128.67 4537 11
  129.75 4372 11
  130.63 11905 30
  132.55 4673 12
  132.64 7375 19
  134.56 5265 13
  136.57 2163 5
  136.74 3577 9
  140.75 4006 10
  150.79 7092 18
  154.80 4035 10
  156.93 3030 8
  160.89 2832 7
  170.87 3594 9
  172.82 6418 16
  174.83 4004 10
  178.86 6005 15
  188.88 3323 8
  208.92 3425 9
  210.93 5559 14
  212.03 12049 30
  214.89 4006 10
  227.18 4320 11
  241.21 2595 7
  248.96 5419 14
  253.22 3543 9
  255.24 9291 23
  265.16 2815 7
  281.26 7009 18
  283.28 4512 11
  407.29 12500 31
  408.29 3571 9
//