ACCESSION: MSBNK-Nihon_Univ-NU000218
RECORD_TITLE: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3beta,7beta,12alpha-Trihydroxy-5beta-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0090
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-NSYKHXCCSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-08fr-9200400000-b704c7da5465f27d1f9e
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  56.88 3228 29
  58.91 2492 23
  59.93 3426 31
  60.96 109945 999
  68.06 14630 133
  76.14 17677 161
  78.16 8157 74
  79.17 10490 95
  92.28 1896 17
  92.39 2718 25
  95.34 2509 23
  96.36 42036 382
  98.37 3016 27
  108.50 18033 164
  110.52 11319 103
  112.53 2845 26
  123.52 3081 28
  125.54 2373 22
  132.55 3978 36
  134.56 4236 38
  140.75 3856 35
  168.82 5690 52
  212.03 4208 38
  255.24 4664 42
  407.28 79332 721
  408.29 21843 198
  409.29 3434 31
  465.24 2804 25
//