ACCESSION: MSBNK-Nihon_Univ-NU000261
RECORD_TITLE: 3alpha,7alpha-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-0bt9-9322111000-854075d4138f81eeb67b
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  59.14 248041 999
  60.14 5258 21
  62.11 46597 188
  69.10 41412 167
  75.11 118166 476
  76.11 3187 13
  85.07 26450 107
  89.10 14097 57
  111.03 12539 51
  113.04 149247 601
  113.18 2024 8
  114.04 3017 12
  121.07 4372 18
  157.14 3617 15
  163.00 3350 13
  178.99 9233 37
  212.08 4478 18
  228.98 2471 10
  255.23 6171 25
  269.15 77095 311
  270.16 16810 68
  283.26 2972 12
  289.16 4768 19
  301.18 5729 23
  315.16 6318 25
  329.17 18497 74
  330.18 4566 18
  391.28 70338 283
  392.29 19890 80
  393.29 3633 15
  423.31 36475 147
  424.32 11271 45
  437.29 5666 23
  438.29 3915 16
  451.31 15323 62
  452.31 4522 18
  473.29 2905 12
  489.29 2817 11
  505.28 3351 13
  525.39 3512 14
  539.32 34016 137
  540.32 13781 56
  541.33 3259 13
  587.43 4286 17
  587.94 2941 12
  599.34 3189 13
  661.45 40841 164
  662.45 18723 75
  663.45 5043 20
  783.57 28993 117
  784.58 15387 62
  785.58 4906 20
  805.56 5691 23
  806.56 3265 13
  931.58 9001 36
  932.59 5932 24
//