ACCESSION: MSBNK-Keio_Univ-KO002000
RECORD_TITLE: Valproic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-3900000000-2d1032d7e8ac58235b4f
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  45.000 34653.5 42
  59.100 193069.5 236
  60.300 24752.5 30
  61.200 84158.5 103
  142.900 816832.5 999
//