MassBank Record: KO000325



 Benzyl succinic acid; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000325
RECORD_TITLE: Benzyl succinic 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 207 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03dl-6900000000-9a99d0e0e8a29e6b92e5 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 41.300 29703.0 1 59.100 2306933.0 108 70.700 89109.0 4 78.700 341584.5 16 91.100 15797045.5 740 92.300 118812.0 6 98.100 3712875.0 174 102.800 24752.5 1 114.700 193069.5 9 117.200 960397.0 45 119.200 2371289.5 111 125.000 74257.5 3 127.200 64356.5 3 129.700 198020.0 9 142.900 321782.5 15 145.200 3376241.0 158 147.000 108911.0 5 149.300 39604.0 2 163.100 21311902.5 999 189.100 529703.5 25 192.000 24752.5 1 205.100 39604.0 2 207.300 816832.5 38 //