MassBank Record: MSBNK-Keio_Univ-KO003949
ACCESSION: MSBNK-Keio_Univ-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
//
system version 2.2.6-SNAPSHOT