MassBank Record: KO000324



 Benzyl succinic acid; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000324
RECORD_TITLE: Benzyl succinic acid; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 207 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0920000000-cc4af3d3f6679c9c10c2 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 59.000 668317.5 5 70.900 188119.0 1 79.300 89109.0 1 91.300 6103966.5 43 91.900 188119.0 1 97.900 2148517.0 15 115.300 44554.5 1 117.100 623763.0 4 117.500 89109.0 1 119.200 5514857.0 39 124.700 59406.0 1 127.000 24752.5 1 129.700 39604.0 1 135.800 19802.0 1 143.300 44554.5 1 145.000 4500004.5 32 146.800 89109.0 1 161.300 24752.5 1 163.200 141970439.0 999 171.200 326733.0 2 179.300 49505.0 1 181.300 54455.5 1 189.200 10128723.0 71 207.200 52955498.5 373 //