ACCESSION: MSBNK-Nihon_Univ-NU000338
RECORD_TITLE: 3alpha,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V
DATE: 2016.01.19 (Created 2013.02.27)
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$NAME: 3alpha,7beta,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₅
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$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$LINK: LIPIDBANK BBA0097
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-JWQTVRMOSA-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$SPLASH: splash10-0a4i-0000900010-7da3e96eac7ca315cad3
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  61.68 32648 52
  63.66 2396 4
  64.67 2324 4
  68.72 26748 43
  92.84 2633 4
  112.85 2873 5
  212.06 4087 6
  250.14 3734 6
  255.23 9329 15
  283.27 7972 13
  361.28 3417 5
  389.27 3754 6
  391.29 11202 18
  392.29 3356 5
  405.27 4364 7
  407.28 628293 999
  407.79 2076 3
  408.28 187992 299
  409.29 28941 46
  410.29 2817 4
  429.26 9201 15
  461.29 3804 6
  815.57 43572 69
  816.58 23556 37
  817.59 7782 12
  837.56 19736 31
  838.56 10618 17
  839.57 3659 6
//