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MassBank Record: NU000333

3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 V

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

ACCESSION: NU000333
RECORD_TITLE: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -90 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$NAME: 3alpha,7alpha,12beta-Trihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0093
CH$LINK: INCHIKEY BHQCQFFYRZLCQQ-OFYMMLAUSA-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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -90 V
AC$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$SPLASH: splash10-0a4i-0000900010-8db05bdc73efbc299586
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  61.68 43165 66
  68.72 26467 41
  79.72 4555 7
  96.78 12685 19
  112.85 3426 5
  199.15 11780 18
  227.19 10771 16
  233.15 4853 7
  250.14 5171 8
  255.23 11702 18
  265.15 22850 35
  266.15 3513 5
  275.17 5874 9
  283.27 6149 9
  293.18 9919 15
  303.20 2572 4
  309.18 17041 26
  310.18 2928 4
  311.17 4881 7
  325.19 3907 6
  337.21 4802 7
  339.20 2982 5
  353.20 11759 18
  381.23 3566 5
  391.28 3673 6
  393.30 2638 4
  397.23 6277 10
  407.28 652182 999
  407.80 2215 3
  408.28 198600 304
  409.28 30508 47
  410.29 2840 4
  439.30 12673 19
  440.31 3652 6
  441.26 3503 5
  443.25 5277 8
  485.28 4159 6
  815.57 106821 164
  816.58 55599 85
  817.58 18519 28
  818.59 4697 7
  837.56 5143 8
//

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