ACCESSION: MSBNK-Keio_Univ-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
CH$LINK: INCHIKEY GTOFKXZQQDSVFH-SECBINFHSA-N

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
//