ACCESSION: MSBNK-Keio_Univ-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
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 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
//