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MassBank Record: NU000122

12alpha-Hydroxy-5beta-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: NU000122
RECORD_TITLE: 12alpha-Hydroxy-5beta-cholan-24-oic acid; LC-ESI-TOF; MS; -60 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$MASS_SPECTROMETRY: ORIFICE_VOLTAGE -60 V
AC$MASS_SPECTROMETRY: ORIFICE_TEMPERATURE 80 C
AC$MASS_SPECTROMETRY: SCANNING 1 sec/scan (m/z=100-1000)

MS$FOCUSED_ION: PRECURSOR_M/Z 375.29
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0a6r-9015000000-fe996ed3d619b51bf140
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  59.00 651074 999
  59.06 39776 61
  59.21 3864 6
  59.46 5454 8
  59.53 4390 7
  60.00 18834 29
  61.00 5236 8
  61.97 8114 12
  68.98 72756 112
  89.01 5596 9
  96.95 4850 7
  112.97 31704 49
  141.01 2364 4
  154.97 3875 6
  212.07 19506 30
  213.08 2026 3
  217.00 2530 4
  227.20 4223 6
  241.22 3567 5
  253.22 4548 7
  255.23 14619 22
  256.24 2506 4
  281.25 3795 6
  283.26 5855 9
  298.94 34290 53
  375.29 297371 456
  376.29 83361 128
  377.30 14575 22
  391.28 54437 84
  392.29 15833 24
  411.27 8925 14
  413.27 3229 5
  427.27 4545 7
  445.19 3615 6
  457.29 12955 20
  458.30 4172 6
  473.27 7855 12
  751.59 34197 52
  752.59 18380 28
  753.60 5564 9
  767.59 15134 23
  768.59 8036 12
  773.57 4899 8
  789.56 4791 7
//

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