ACCESSION: MSBNK-Nihon_Univ-NU000264
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -120 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -120 V
AC$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$SPLASH: splash10-0006-0129300000-cc956fabb38a637f4dbb
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  62.11 19803 66
  80.05 6573 22
  96.02 1952 6
  97.03 3059 10
  113.04 4184 14
  145.09 45372 150
  146.10 5414 18
  159.10 6308 21
  183.09 2754 9
  253.12 4333 14
  269.15 85226 282
  270.16 18704 62
  283.26 2574 9
  301.18 5042 17
  375.29 2543 8
  389.27 4576 15
  391.29 301922 999
  392.29 85470 283
  393.29 15987 53
  413.27 4554 15
  423.31 96696 320
  424.32 28540 94
  425.32 5511 18
  445.29 7858 26
  514.29 3013 10
  539.32 9804 32
  540.32 3966 13
  661.45 3595 12
  783.57 6540 22
  784.59 3394 11
  805.56 25431 84
  806.56 13707 45
  807.56 4509 15
//