ACCESSION: MSBNK-Keio_Univ-KO003947
RECORD_TITLE: Quisqualic acid; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-1900000000-5ab867b5a18eb1229eb3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  50.000 153465.5 30
  68.100 118812.0 23
  71.100 34653.5 7
  81.000 69307.0 14
  82.200 366337.0 71
  89.000 39604.0 8
  89.800 19802.0 4
  95.200 54455.5 11
  99.000 816832.5 159
  99.900 74257.5 14
  100.500 34653.5 7
  101.100 34653.5 7
  101.500 14851.5 3
  109.300 29703.0 6
  111.000 34653.5 7
  113.400 143564.5 28
  121.700 14851.5 3
  126.300 39604.0 8
  127.300 59406.0 12
  129.800 44554.5 9
  131.600 14851.5 3
  134.900 54455.5 11
  137.300 128713.0 25
  137.500 14851.5 3
  140.100 148515.0 29
  141.300 64356.5 13
  144.000 301980.5 59
  145.000 24752.5 5
  155.100 1163367.5 227
  157.800 64356.5 13
  172.100 143564.5 28
  173.200 2455448.0 479
  180.800 54455.5 11
  190.200 5123767.5 999
//