ACCESSION: MSBNK-Nihon_Univ-NU000131
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-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$NAME: 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid
CH$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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

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

PK$SPLASH: splash10-0a4i-9100100000-a52cf36b8453aa460b34
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  59.00 1096895 999
  59.46 36009 33
  59.88 18507 17
  59.99 44751 41
  60.99 11244 10
  61.96 3831 3
  68.97 25966 24
  89.00 18898 17
  91.02 2395 2
  112.97 133331 121
  113.97 2922 3
  119.02 25318 23
  141.01 25975 24
  156.98 4970 5
  194.98 5813 5
  212.07 15647 14
  226.98 21769 20
  227.20 4911 4
  241.22 3963 4
  248.96 13722 12
  253.21 5888 5
  255.23 13544 12
  256.23 2468 2
  281.25 5016 5
  283.26 3712 3
  298.94 8435 8
  315.25 3245 3
  391.28 11359 10
  392.29 3154 3
  423.31 2791 3
  427.26 3815 3
  445.19 4471 4
  451.30 94387 86
  452.31 28060 26
  453.31 5206 5
  456.22 3581 3
  473.28 6806 6
  505.28 2931 3
  541.27 3440 3
  783.58 13438 12
  784.58 7716 7
//