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MassBank Record: KO003949

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$LINK: KEGG C08296
CH$LINK: NIKKAJI J9.726H
CH$LINK: PUBCHEM SID:10494
CH$LINK: INCHIKEY ASNFTDCKZKHJSW-REOHCLBHSA-N
CH$LINK: COMPTOX DTXSID20896927

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.
  54.800 49505.0 139
  57.200 287129.0 805
  67.100 148515.0 416
  68.800 356436.0 999
  69.900 29703.0 83
  70.800 99010.0 278
  72.200 39604.0 111
  79.200 34653.5 97
  81.100 232673.5 652
  83.100 39604.0 111
  85.000 79208.0 222
  85.900 24752.5 69
  89.000 19802.0 56
  93.100 29703.0 83
  95.000 232673.5 652
  97.700 59406.0 167
  99.100 158416.0 444
  100.000 39604.0 111
  101.600 19802.0 56
  109.100 94059.5 264
  113.400 39604.0 111
  144.600 14851.5 42
//

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