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MassBank Record: NU000316

7beta,12beta-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: NU000316
RECORD_TITLE: 7beta,12beta-Dihydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -30 V
AC$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$SPLASH: splash10-03k9-8913000000-ba64b2701974ad5b7dce
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  50.67 2196 5
  58.69 52630 111
  61.68 25473 54
  68.72 121847 256
  72.74 3583 8
  74.75 259860 546
  75.76 7470 16
  84.81 10375 22
  88.82 5461 11
  92.84 11717 25
  112.85 475468 999
  113.05 1854 4
  113.85 9942 21
  114.86 2981 6
  128.91 5299 11
  134.99 4969 10
  138.95 7543 16
  144.91 3146 7
  150.99 8610 18
  157.06 3208 7
  166.94 4062 9
  172.96 2414 5
  194.96 4226 9
  205.14 2981 6
  212.06 39792 84
  213.06 5647 12
  214.06 2269 5
  219.16 2600 5
  226.97 13558 28
  244.98 3869 8
  248.96 11577 24
  255.23 5204 11
  294.99 2363 5
  389.27 3037 6
  391.28 133806 281
  392.29 38025 80
  393.29 6866 14
  427.26 4054 9
  499.16 4419 9
  505.28 12587 26
  506.28 3941 8
  777.46 5078 11
  783.58 29325 62
  784.58 15213 32
  785.59 4750 10
//

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