MassBank Record: MSBNK-Keio_Univ-KO003947
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
//