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MassBank Record: NU000267

3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: NU000267
RECORD_TITLE: 3alpha,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$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$SPLASH: splash10-0006-2009000300-2ddd1c1695c9c3d0bb7c
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  59.14 53683 95
  62.11 46795 83
  69.10 83501 148
  85.07 15830 28
  89.10 4850 9
  113.04 11440 20
  144.99 2467 4
  157.14 5309 9
  212.08 5832 10
  227.20 4539 8
  233.16 3167 6
  241.22 2733 5
  242.18 3289 6
  250.15 4647 8
  253.22 2301 4
  255.23 16292 29
  256.23 2974 5
  269.15 3320 6
  281.25 2246 4
  283.26 7578 13
  298.94 3649 6
  389.27 5985 11
  391.29 563363 999
  392.29 162205 288
  393.29 32034 57
  394.30 2589 5
  423.31 42375 75
  424.32 13088 23
  473.29 2885 5
  485.29 3189 6
  777.46 8590 15
  778.46 4484 8
  781.56 3020 5
  783.57 183692 326
  784.58 97323 173
  785.58 28403 50
  786.59 7028 12
  805.55 17223 31
  806.55 9419 17
//

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