ACCESSION: MSBNK-Nihon_Univ-NU000265
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allochenodeoxycholic 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])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: KEGG C17664
CH$LINK: LIPIDBANK BBA0036
CH$LINK: INCHIKEY RUDATBOHQWOJDD-IKAPKQLESA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0719310020-0a4efeae27405bedcf9e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  62.11 8778 81
  80.05 4905 45
  97.03 2427 22
  111.03 2530 23
  113.04 7920 73
  130.08 2853 26
  143.08 17971 166
  144.08 2710 25
  145.09 64351 595
  146.10 7195 66
  157.09 3071 28
  159.10 7340 68
  171.10 3506 32
  183.09 4396 41
  253.12 3758 35
  269.15 22965 212
  270.16 5211 48
  383.15 3557 33
  391.28 108121 999
  392.29 31507 291
  393.29 5944 55
  413.27 3549 33
  423.31 33844 313
  424.32 10646 98
  445.29 5966 55
  514.29 2967 27
  539.32 14671 136
  540.32 5930 55
  661.46 5020 46
  783.58 6483 60
  784.59 3567 33
  805.56 24215 224
  806.56 13070 121
  807.56 4321 40
//