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MassBank Record: NU000256

12beta-Hydroxy-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: NU000256
RECORD_TITLE: 12beta-Hydroxy-5alpha-cholan-24-oic acid; LC-ESI-TOF; MS; -30 V
DATE: 2016.01.19 (Created 2013.02.20)
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$NAME: 12beta-Hydroxy-5alpha-cholan-24-oic acid
CH$COMPOUND_CLASS: Natural Product; BILE ACID
CH$FORMULA: C24H40O3
CH$EXACT_MASS: 376.29775
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CCCC2)[H]
CH$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$LINK: LIPIDBANK BBA0018
CH$LINK: INCHIKEY OBUOWZOYJNAMCZ-CRUIVANASA-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$SPLASH: splash10-056r-9306000200-abdaf248091a44f516df
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.09 2618 7
  59.07 353475 999
  59.22 1274 4
  60.08 8491 24
  62.05 32458 92
  69.05 32512 92
  75.05 112864 319
  76.06 3050 9
  85.03 18505 52
  89.06 13711 39
  113.01 175923 497
  114.01 3608 10
  121.05 4360 12
  141.03 3080 9
  157.13 3471 10
  162.99 3592 10
  171.02 16050 45
  178.98 10904 31
  194.99 3421 10
  212.08 12355 35
  226.98 2594 7
  228.97 3064 9
  244.99 2726 8
  248.96 3946 11
  255.23 6243 18
  283.26 3519 10
  375.29 333932 944
  376.29 93330 264
  377.30 15468 44
  411.27 4447 13
  422.29 3677 10
  435.32 2914 8
  438.29 3142 9
  457.29 4185 12
  465.32 3034 9
  489.28 27179 77
  490.29 8555 24
  555.28 3145 9
  751.59 86110 243
  752.59 45458 128
  753.60 13610 38
  754.61 3449 10
  761.47 3135 9
  773.57 3853 11
//

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