MassBank Record: MSBNK-Keio_Univ-KO003950
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
//