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MassBank Record: NU000276

3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V

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

ACCESSION: NU000276
RECORD_TITLE: 3beta,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$NAME: 3beta,7beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$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$LINK: LIPIDBANK BBA0039
CH$LINK: INCHIKEY RUDATBOHQWOJDD-IMRDPUKRSA-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$SPLASH: splash10-08fr-9502100000-3b5e152689202c7043b2
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  51.17 2433 7
  59.14 333866 920
  60.14 6858 19
  62.11 64451 178
  69.10 96814 267
  75.11 112863 311
  76.11 3062 8
  85.07 28854 80
  89.10 18727 52
  113.04 362359 999
  114.04 7185 20
  119.04 2773 8
  121.07 5108 14
  141.05 4792 13
  145.01 3589 10
  157.14 3805 10
  163.00 4146 11
  178.99 10905 30
  195.00 4538 13
  212.08 10020 28
  226.98 5148 14
  227.20 3342 9
  228.98 3422 9
  248.96 8242 23
  255.23 9631 27
  283.26 3652 10
  391.28 122994 339
  392.29 35448 98
  393.29 6193 17
  407.28 12881 36
  408.28 3654 10
  423.31 11374 31
  424.32 3302 9
  438.29 3088 9
  449.29 5766 16
  451.31 7028 19
  463.31 19212 53
  464.31 6190 17
  473.29 3709 10
  489.28 2881 8
  505.28 4201 12
  783.58 13352 37
  784.58 6924 19
//

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