MassBank Record: KO000327



 Benzyl succinic acid; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000327
RECORD_TITLE: Benzyl succinic acid; LC-ESI-QQ; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 207 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-05mp-9000000000-2b871f598c1122f9e2d2 PK$NUM_PEAK: 12 PK$PEAK: m/z int. rel.int. 41.100 99010.0 247 45.100 39604.0 99 59.100 376238.0 937 69.900 257426.0 641 70.900 123762.5 308 79.100 103960.5 259 79.800 29703.0 74 91.100 400990.5 999 92.100 84158.5 210 97.900 361386.5 900 114.800 54455.5 136 116.800 89109.0 222 //