ACCESSION: MSBNK-Nihon_Univ-NU000132
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0a4i-9011000000-36e6cb127051bb79b241
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  58.99 593122 999
  59.05 32193 54
  59.13 3916 7
  59.18 1802 3
  59.20 1478 2
  59.45 2769 5
  59.47 1662 3
  59.99 17369 29
  60.99 4550 8
  61.96 5016 8
  68.97 112858 190
  89.00 7230 12
  96.94 4454 8
  112.97 32493 55
  154.97 7714 13
  212.07 20962 35
  213.07 2167 4
  227.20 7357 12
  241.22 5847 10
  248.96 4280 7
  253.22 9742 16
  255.23 20952 35
  256.23 4062 7
  269.25 3078 5
  281.25 6683 11
  283.26 5544 9
  298.94 12929 22
  375.29 2747 5
  391.28 116174 196
  392.29 33297 56
  393.29 5823 10
  409.30 6743 11
  423.31 26763 45
  424.32 7814 13
  427.28 4862 8
  451.31 6780 11
  473.29 7675 13
  783.58 20139 34
  784.58 11040 19
  785.59 3741 6
  805.56 4583 8
//