ACCESSION: MSBNK-Keio_Univ-KO000325
RECORD_TITLE: Benzyl succinic acid; LC-ESI-QQ; MS2; CE:30 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 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 207
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-

PK$SPLASH: splash10-03dl-6900000000-9a99d0e0e8a29e6b92e5
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  41.300 29703.0 1
  59.100 2306933.0 108
  70.700 89109.0 4
  78.700 341584.5 16
  91.100 15797045.5 740
  92.300 118812.0 6
  98.100 3712875.0 174
  102.800 24752.5 1
  114.700 193069.5 9
  117.200 960397.0 45
  119.200 2371289.5 111
  125.000 74257.5 3
  127.200 64356.5 3
  129.700 198020.0 9
  142.900 321782.5 15
  145.200 3376241.0 158
  147.000 108911.0 5
  149.300 39604.0 2
  163.100 21311902.5 999
  189.100 529703.5 25
  192.000 24752.5 1
  205.100 39604.0 2
  207.300 816832.5 38
//