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MassBank Record: NU000186

7beta,12beta-Dihydroxy-5beta-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: NU000186
RECORD_TITLE: 7beta,12beta-Dihydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.01.28)
AUTHORS: Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
LICENSE: CC BY-NC-SA
COPYRIGHT: Copyright (C) Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 7beta,12beta-Dihydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])C(O)CC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0052
CH$LINK: INCHIKEY ZHCAAZIHTDCFJX-RTHCORENSA-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$SPLASH: splash10-0a4i-9210000000-522638755558df5b31ee
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  58.96 1124745 999
  59.24 614 1
  59.42 37476 33
  59.84 20608 18
  59.95 45729 41
  60.95 10601 9
  68.94 42455 38
  88.97 4186 4
  90.99 2465 2
  112.95 207919 185
  113.95 4475 4
  119.00 31069 28
  125.01 2372 2
  140.99 35750 32
  156.97 2269 2
  194.98 11957 11
  212.06 16452 15
  213.07 2608 2
  216.99 2467 2
  223.01 2857 3
  226.97 17695 16
  248.95 35758 32
  255.23 9283 8
  283.26 11195 10
  298.94 54171 48
  299.94 3734 3
  300.94 3042 3
  343.28 2848 3
  368.96 3613 3
  384.94 14793 13
  391.28 82824 74
  392.29 23901 21
  393.29 4087 4
  434.92 3746 3
  445.19 3310 3
  451.30 41737 37
  452.31 12101 11
  473.29 10596 9
  474.29 2878 3
  505.28 5283 5
  520.91 5550 5
  783.58 13870 12
  784.58 7447 7
//

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