ACCESSION: MSBNK-Nihon_Univ-NU000281
RECORD_TITLE: 3alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.02.22)
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$NAME: 3alpha,12alpha-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Allodeoxycholic acid
CH$NAME: Beta-Lagodeoxycholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C₂₄H₄₀O₄
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15+,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: KEGG C17687
CH$LINK: LIPIDBANK BBA0044
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-WFTUMUMQSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

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

PK$SPLASH: splash10-0a4i-9232000000-83fdfa7723eb66eb1f6a
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  59.14 362768 999
  60.14 7776 21
  61.14 2132 6
  62.11 21940 60
  69.10 35445 98
  75.11 55655 153
  85.07 16008 44
  86.09 15454 43
  87.08 66328 183
  89.05 1501 4
  89.10 11026 30
  93.00 8018 22
  94.99 5791 16
  113.04 122906 338
  114.04 2617 7
  117.02 8838 24
  119.02 4476 12
  121.07 3356 9
  125.03 4706 13
  127.04 3284 9
  141.05 6458 18
  153.06 9501 26
  163.00 1996 5
  178.99 5346 15
  195.00 3166 9
  212.08 7068 19
  255.23 5162 14
  280.96 3328 9
  298.94 179822 495
  299.95 12468 34
  300.94 10792 30
  389.27 25777 71
  390.27 7368 20
  391.28 76485 211
  392.29 21789 60
  393.29 3798 10
  421.15 2992 8
  425.25 4119 11
  427.26 13527 37
  428.27 3871 11
  429.26 4962 14
  449.25 6308 17
  451.31 6257 17
  473.29 3831 11
  783.58 5155 14
//