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MassBank Record: NU000121

12alpha-Hydroxy-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: NU000121
RECORD_TITLE: 12alpha-Hydroxy-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) Takashi Iida, Department of Chemistry, College of Humanities and Sciences, Nihon University
COMMENT: [Analytical] Sample of 1 micorL methanol solution was flow injected.

CH$NAME: 12alpha-Hydroxy-5beta-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(=O)O[H])CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$IUPAC: InChI=1S/C24H40O3/c1-15(7-12-22(26)27)18-10-11-19-17-9-8-16-6-4-5-13-23(16,2)20(17)14-21(25)24(18,19)3/h15-21,25H,4-14H2,1-3H3,(H,26,27)/t15-,16+,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: LIPIDBANK BBA0015
CH$LINK: INCHIKEY OBUOWZOYJNAMCZ-VSRDABHLSA-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$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a4i-9001100000-46a72cc992b63acec979
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  59.01 1204654 999
  59.29 904 1
  59.47 37317 31
  59.89 19275 16
  60.00 56550 47
  61.00 11194 9
  61.97 5063 4
  68.98 12270 10
  89.01 9854 8
  91.03 2774 2
  96.95 2147 2
  112.97 72956 61
  119.03 34167 28
  141.01 27441 23
  156.99 5458 5
  212.07 14941 12
  226.98 11269 9
  227.20 2850 2
  248.96 5973 5
  253.22 3203 3
  255.23 9205 8
  283.27 3489 3
  298.94 20270 17
  375.29 130609 108
  376.29 36235 30
  377.30 5750 5
  391.29 18246 15
  392.29 5398 4
  411.27 9857 8
  412.27 2689 2
  413.27 3426 3
  435.31 67992 56
  436.31 20176 17
  437.32 3535 3
  445.19 13170 11
  446.19 3718 3
  451.31 18489 15
  452.31 5387 4
  457.29 8896 7
  458.30 2667 2
  465.32 3104 3
  473.26 9329 8
  489.28 17368 14
  490.29 5307 4
  751.59 25779 21
  752.59 14279 12
  753.60 4240 4
  767.59 9348 8
  768.59 4987 4
  789.56 3777 3
//

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