MassBank Record: MSBNK-Keio_Univ-KO003948
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
//