ACCESSION: MSBNK-Nihon_Univ-NU000263
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

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

PK$SPLASH: splash10-0006-1049300000-e75d824dba78cdd2fb70
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.14 3157 9
  62.11 45337 134
  69.10 10030 30
  80.05 6781 20
  85.07 4256 13
  96.02 2900 9
  97.03 2381 7
  111.03 3807 11
  113.04 2688 8
  145.09 2822 8
  227.20 2651 8
  255.23 13471 40
  256.24 2476 7
  269.15 158370 468
  270.16 34580 102
  271.16 4550 13
  283.26 9485 28
  301.18 9556 28
  375.29 3758 11
  389.27 5401 16
  391.29 338205 999
  391.66 1126 3
  392.29 95848 283
  393.29 17911 53
  413.27 2798 8
  423.31 127259 376
  424.32 37472 111
  425.32 6450 19
  445.30 6590 19
  473.29 5231 15
  514.29 2841 8
  539.32 6240 18
  661.45 3556 11
  783.58 29667 88
  784.58 16173 48
  785.59 5128 15
  805.56 23041 68
  806.56 12348 36
  807.56 4048 12
//