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MassBank Record: KO001998

Valproic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

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

ACCESSION: KO001998
RECORD_TITLE: Valproic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID V004

CH$NAME: Valproate(2)
CH$NAME: Valproic acid (USP)
CH$NAME: Depakene (TN)
CH$NAME: Valproic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C8H16O2
CH$EXACT_MASS: 144.11503
CH$SMILES: CCCC(CCC)C(O)=O
CH$IUPAC: InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
CH$LINK: CAS 99-66-1
CH$LINK: KEGG D00399
CH$LINK: NIKKAJI J4.972G
CH$LINK: PUBCHEM SID:7847465
CH$LINK: INCHIKEY NIJJYAXOARWZEE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6023733

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 143
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-0006-0900000000-6ba582ae102c4721034d
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  59.300 59406.0 1
  61.100 29703.0 1
  80.900 24752.5 1
  88.800 29703.0 1
  98.800 668317.5 1
  102.700 113861.5 1
  142.300 430693.5 1
  143.200 548951044.0 999
  161.400 410891.5 1
//

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