ACCESSION: MSBNK-Keio_Univ-KO003950
RECORD_TITLE: Quisqualic 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 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 40 V

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

PK$SPLASH: splash10-066u-9000000000-f7fb4e823850a13074de
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  41.100 29703.0 176
  43.000 49505.0 294
  55.200 49505.0 294
  55.900 29703.0 176
  57.200 163366.5 970
  67.000 168317.0 999
  68.900 113861.5 676
  70.900 39604.0 235
  71.700 29703.0 176
  78.700 19802.0 118
  81.200 99010.0 588
  83.400 14851.5 88
  91.000 39604.0 235
  94.600 79208.0 470
  96.200 14851.5 88
  98.100 29703.0 176
//