MassBank Record: KO000323



 Benzyl succinic acid; LC-ESI-QQ; MS2; CE:10 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000323
RECORD_TITLE: Benzyl succinic 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 B005

CH$NAME: Benzyl succinate CH$NAME: (R)-2-Benzylsuccinate CH$NAME: Benzylsuccinate CH$NAME: Benzyl succinic acid CH$COMPOUND_CLASS: N/A CH$FORMULA: C11H12O4 CH$EXACT_MASS: 208.07356 CH$SMILES: OC(=O)CC(C(O)=O)Cc(c1)cccc1 CH$IUPAC: InChI=1S/C11H12O4/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)(H,14,15)/t9-/m1/s1 CH$LINK: CAS 884-33-3 CH$LINK: CHEBI 16054 CH$LINK: KEGG C09816 CH$LINK: NIKKAJI J80.002C CH$LINK: PUBCHEM SID:12004
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 207 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0a4i-0090000000-bb07b864c05ccb493a33 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 59.000 34653.5 1 91.100 29703.0 1 119.200 59406.0 1 124.900 59406.0 1 142.900 178218.0 1 144.900 39604.0 1 145.300 29703.0 1 162.000 19802.0 1 163.200 8212879.5 26 171.000 430693.5 1 189.100 1064357.5 3 207.200 321010222.0 999 //