MassBank Record: KO000323

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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)

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: INCHIKEY GTOFKXZQQDSVFH-SECBINFHSA-N
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.
  59.0 34653.5 1.0
  91.1 29703.0 1.0
  119.2 59406.0 1.0
  124.9 59406.0 1.0
  142.9 178218.0 1.0
  144.9 39604.0 1.0
  145.3 29703.0 1.0
  162.0 19802.0 1.0
  163.2 8212880.0 26.0
  171.0 430694.0 1.0
  189.1 1064360.0 3.0
  207.2 3.21009984E8 999.0
//