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MassBank Record: MSBNK-RIKEN-PR100932

Deoxycholic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-RIKEN-PR100932
RECORD_TITLE: Deoxycholic acid; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Deoxycholate
CH$NAME: Deoxycholic acid
CH$NAME: desoxycholate
CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholanic acid
CH$NAME: 3alpha,12alpha-Dihydroxy-5beta-cholanate
CH$COMPOUND_CLASS: Bile acid
CH$FORMULA: C24H40O4
CH$EXACT_MASS: 392.29266
CH$SMILES: C(C1(C)4)([H])(C(C)CCC(O)=O)CCC1(C(C3([H])CC4O)([H])CCC(C3(C)2)([H])CC(O)CC2)[H]
CH$IUPAC: InChI=1S/C24H40O4/c1-14(4-9-22(27)28)18-7-8-19-17-6-5-15-12-16(25)10-11-23(15,2)20(17)13-21(26)24(18,19)3/h14-21,25-26H,4-13H2,1-3H3,(H,27,28)/t14-,15-,16-,17+,18-,19+,20+,21+,23+,24-/m1/s1
CH$LINK: CAS 83-44-3
CH$LINK: CHEMSPIDER 389318
CH$LINK: KEGG C04483
CH$LINK: LIPIDBANK BBA0040
CH$LINK: LIPIDMAPS LMST04010040
CH$LINK: PUBCHEM CID:440355
CH$LINK: INCHIKEY KXGVEGMKQFWNSR-LLQZFEROSA-N
CH$LINK: COMPTOX DTXSID0042662

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.29
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 391.28484
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0009000000-269a5d1ed75b71c78ecb
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  327.2710 131.1 51
  343.2659 144.2 56
  345.2823 309.7 121
  391.2849 2559 999
//

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