ACCESSION: MSBNK-Nihon_Univ-NU000266
RECORD_TITLE: 3alpha,7beta-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$NAME: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Alloursodeoxycholic 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: LIPIDBANK BBA0037
CH$LINK: INCHIKEY RUDATBOHQWOJDD-SHOXBNBYSA-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$SPLASH: splash10-052f-9308110300-559304df9759fe90a302
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.14 243333 786
  60.14 5527 18
  62.11 37532 121
  69.10 36402 118
  75.11 68325 221
  85.07 17518 57
  89.10 15076 49
  113.04 134668 435
  114.04 2560 8
  121.07 4376 14
  143.14 2164 7
  157.14 5154 17
  163.00 2661 9
  178.99 6313 20
  212.08 5700 18
  227.20 2974 10
  250.15 2839 9
  255.23 9673 31
  283.26 4090 13
  298.94 2376 8
  389.27 3737 12
  391.28 309435 999
  392.29 87614 283
  393.29 16182 52
  423.31 26865 87
  424.32 8421 27
  437.29 4617 15
  438.29 5995 19
  451.31 19524 63
  452.31 5813 19
  473.29 3349 11
  505.28 3873 13
  587.43 21965 71
  587.93 17344 56
  588.43 7855 25
  661.46 3616 12
  777.46 3998 13
  783.57 79176 256
  784.07 13308 43
  784.58 43069 139
  785.08 4142 13
  785.58 12130 39
  805.55 4882 16
  980.19 3002 10
//