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MassBank Record: NU000317

7beta,12beta-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: NU000317
RECORD_TITLE: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -60 V
DATE: 2016.01.19 (Created 2013.02.22)
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$NAME: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(7-10-21(27)28)16-8-9-17-22-18(13-20(26)24(16,17)3)23(2)11-5-4-6-15(23)12-19(22)25/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$LINK: LIPIDBANK BBA0056
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-JLXCKZAHSA-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$SPLASH: splash10-0006-4109000200-391497dabb48b27c13c1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  50.67 2296 4
  58.69 12730 22
  61.68 50746 88
  68.72 347542 604
  69.72 4745 8
  72.74 2240 4
  112.85 78703 137
  154.91 9917 17
  157.06 7326 13
  171.09 3827 7
  212.06 4037 7
  227.19 6587 11
  233.15 4364 8
  241.21 4252 7
  242.18 4029 7
  248.96 3439 6
  250.14 3245 6
  255.23 18152 32
  256.23 3259 6
  265.15 8021 14
  283.27 5306 9
  293.18 3675 6
  309.18 2778 5
  311.17 4506 8
  325.19 5004 9
  339.20 4145 7
  389.27 11834 21
  390.27 3533 6
  391.29 574525 999
  392.29 169687 295
  393.29 31113 54
  394.30 2730 5
  427.26 5734 10
  485.28 6200 11
  777.46 14128 25
  778.47 7377 13
  781.57 4306 7
  783.58 139646 243
  784.58 72833 127
  785.59 22839 40
  786.60 5762 10
  805.54 10005 17
  806.54 5391 9
//

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