MassBank Record: KO003949

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Quisqualic acid; LC-ESI-QQ; MS2; CE:30 V; [M+H]+

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

ACCESSION: KO003949
RECORD_TITLE: Quisqualic 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 Q003

CH$NAME: Quisqualate
CH$NAME: Quisqualic acid
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C5H7N3O5
CH$EXACT_MASS: 189.03857
CH$SMILES: N[C@H](C(O)=O)CN(O1)C(=O)NC(=O)1
CH$IUPAC: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1
CH$LINK: CAS 52809-07-1
CH$LINK: COMPTOX DTXSID20896927
CH$LINK: INCHIKEY ASNFTDCKZKHJSW-REOHCLBHSA-N
CH$LINK: KEGG C08296
CH$LINK: NIKKAJI J9.726H
CH$LINK: PUBCHEM SID:10494

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V

MS$FOCUSED_ION: PRECURSOR_M/Z 190
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-066s-9000000000-d99325633514ef6efe81
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  54.8 49505.0 139.0
  57.2 287129.0 805.0
  67.1 148515.0 416.0
  68.8 356436.0 999.0
  69.9 29703.0 83.0
  70.8 99010.0 278.0
  72.2 39604.0 111.0
  79.2 34653.5 97.0
  81.1 232674.0 652.0
  83.1 39604.0 111.0
  85.0 79208.0 222.0
  85.9 24752.5 69.0
  89.0 19802.0 56.0
  93.1 29703.0 83.0
  95.0 232674.0 652.0
  97.7 59406.0 167.0
  99.1 158416.0 444.0
  100.0 39604.0 111.0
  101.6 19802.0 56.0
  109.1 94059.5 264.0
  113.4 39604.0 111.0
  144.6 14851.5 42.0
//