ACCESSION: MSBNK-Keio_Univ-KO003948
RECORD_TITLE: Quisqualic 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 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 20 V

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

PK$SPLASH: splash10-052b-9800000000-cfeb579c27669811b225
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  42.700 19802.0 38
  57.000 272277.5 518
  67.400 54455.5 104
  68.900 277228.0 528
  70.900 128713.0 245
  72.600 34653.5 66
  73.300 29703.0 57
  81.300 183168.5 349
  82.000 19802.0 38
  83.300 94059.5 179
  84.700 44554.5 85
  88.200 44554.5 85
  93.000 49505.0 94
  95.000 405941.0 773
  97.000 39604.0 75
  99.100 524753.0 999
  100.200 188119.0 358
  109.000 222772.5 424
  111.000 39604.0 75
  113.400 178218.0 339
  124.500 14851.5 28
  125.900 39604.0 75
  127.100 103960.5 198
  129.900 24752.5 47
  137.400 217822.0 415
  139.300 24752.5 47
  141.300 79208.0 151
  144.100 292079.5 556
  155.300 405941.0 773
  158.200 34653.5 66
  173.600 138614.0 264
  190.000 173267.5 330
//