ACCESSION: MSBNK-Nihon_Univ-NU000133
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-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$NAME: 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$NAME: Chenodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)CC2)([H])CCC1([H])C(C)CCC(=O)O[H])[H])O
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-7-21(27)28)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)26/h14-20,22,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1
CH$LINK: CAS 474-25-9
CH$LINK: KEGG C02528
CH$LINK: LIPIDBANK BBA0032
CH$LINK: INCHIKEY RUDATBOHQWOJDD-BSWAIDMHSA-N
CH$LINK: COMPTOX DTXSID2020260

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$FOCUSED_ION: PRECURSOR_M/Z 391.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-2029200000-d6e67510eeaab66e4337
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.99 21055 143
  61.96 4151 28
  64.94 2595 18
  68.97 22108 150
  96.94 4451 30
  112.97 5589 38
  140.99 2324 16
  212.07 4374 30
  226.98 3905 26
  227.20 3696 25
  241.22 3372 23
  248.96 3320 22
  253.22 5353 36
  255.23 14738 100
  256.23 2644 18
  281.25 6227 42
  283.26 4977 34
  298.94 9714 66
  375.29 3404 23
  391.28 147420 999
  392.29 41155 279
  393.29 7112 48
  409.29 8411 57
  423.31 33244 225
  424.31 9651 65
  427.29 3156 21
  473.29 7131 48
  783.58 8554 58
  784.58 4946 34
  805.56 4448 30
//