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MassBank Record: NU000330

3alpha,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V

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

ACCESSION: NU000330
RECORD_TITLE: 3alpha,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -150 V
DATE: 2016.01.19 (Created 2013.02.27)
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$NAME: 3alpha,7beta,12alpha-Trihydroxy-5alpha-cholan-24-oic acid
CH$NAME: Alloursocholic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O5
CH$EXACT_MASS: 408.28757
CH$SMILES: C(C3(C)4)([H])(CC(O)CC4)CC(C(C3([H])2)(C(C1(C)C(O)C2)([H])CCC1([H])C(C)CCC(O)=O)[H])O
CH$IUPAC: InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14-,15-,16-,17+,18+,19+,20+,22+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0096
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-PWNRUWOFSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -150 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 407.28
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-0003900020-3587e3890faba61c3ebe
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.71 3858 21
  61.68 2301 13
  68.76 15347 85
  70.78 3426 19
  108.92 2438 14
  112.85 6108 34
  233.18 2800 16
  248.96 7785 43
  271.21 2754 15
  289.22 3471 19
  309.23 3203 18
  325.25 10887 61
  326.26 2756 15
  327.26 5422 30
  341.25 6893 38
  343.27 20468 114
  344.27 5384 30
  345.28 6744 38
  353.25 4914 27
  359.28 6039 34
  361.28 4451 25
  371.26 3822 21
  375.29 4571 25
  377.31 8989 50
  378.31 2525 14
  389.27 2509 14
  405.26 4228 24
  407.28 179370 999
  408.28 50805 283
  409.28 9543 53
  427.25 4923 27
  429.26 2855 16
  815.58 11547 64
  816.58 6384 36
  837.56 28991 161
  838.56 15547 87
  839.57 5243 29
//

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