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MassBank Record: KO000326

Benzyl succinic acid; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO000326
RECORD_TITLE: Benzyl succinic acid; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9100000000-e651215976c60ab38cdc
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  41.100 123762.5 30
  44.800 59406.0 14
  59.200 1183169.5 286
  70.000 168317.0 41
  71.100 158416.0 38
  78.900 212871.5 52
  79.800 19802.0 5
  91.100 4128717.0 999
  92.100 113861.5 28
  97.000 44554.5 11
  98.100 1440595.5 349
  102.800 59406.0 14
  115.100 198020.0 48
  117.000 247525.0 60
  119.100 64356.5 16
  127.200 24752.5 6
  143.100 143564.5 35
  143.400 64356.5 16
  145.100 227723.0 55
  149.500 39604.0 10
  163.200 534654.0 129
  206.700 14851.5 4
//

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