MassBank Record: KO000326



 Benzyl succinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000326
RECORD_TITLE: Benzyl succinic acid; LC-ESI-QQ; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 V
MS$FOCUSED_ION: PRECURSOR_M/Z 207 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-0006-9100000000-e651215976c60ab38cdc PK$NUM_PEAK: 22 PK$PEAK: m/z int. rel.int. 41.100 123762.5 30 44.800 59406.0 14 59.200 1183169.5 286 70.000 168317.0 41 71.100 158416.0 38 78.900 212871.5 52 79.800 19802.0 5 91.100 4128717.0 999 92.100 113861.5 28 97.000 44554.5 11 98.100 1440595.5 349 102.800 59406.0 14 115.100 198020.0 48 117.000 247525.0 60 119.100 64356.5 16 127.200 24752.5 6 143.100 143564.5 35 143.400 64356.5 16 145.100 227723.0 55 149.500 39604.0 10 163.200 534654.0 129 206.700 14851.5 4 //