ACCESSION: MSBNK-Athens_Univ-AU117503
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.09.23
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1175
CH$NAME: Carbadox
CH$NAME: methyl N-[(1-hydroxy-4-oxidoquinoxalin-4-ium-2-ylidene)methylimino]carbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C11H10N4O4
CH$EXACT_MASS: 262.0702048
CH$SMILES: COC(=O)NN=CC1=[N+](C2=CC=CC=C2[N+](=C1)[O-])[O-]
CH$IUPAC: InChI=1S/C11H10N4O4/c1-19-11(16)13-12-6-8-7-14(17)9-4-2-3-5-10(9)15(8)18/h2-7H,1H3,(H,13,16)
CH$LINK: CAS
6804-07-5
CH$LINK: PUBCHEM
CID:135403805
CH$LINK: INCHIKEY
OVGGLBAWFMIPPY-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
21172614
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 221.1026
MS$FOCUSED_ION: PRECURSOR_M/Z 263.0775
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.2
PK$SPLASH: splash10-01sj-0900000000-3fa834fef57055b002a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0389 C3H5N4O2+ 2 129.0407 -13.7
130.0468 C3H6N4O2+ 2 130.0485 -13.27
131.0546 C3H7N4O2+ 2 131.0564 -13.43
143.0436 C5H7N2O3+ 2 143.0451 -10.49
145.0339 C3H5N4O3+ 4 145.0356 -11.92
147.0492 C3H7N4O3+ 3 147.0513 -14.06
159.0495 C4H7N4O3+ 4 159.0513 -11.42
163.0434 C3H7N4O4+ 3 163.0462 -17.18
170.0508 C10H6N2O+ 4 170.0475 19.46
171.0371 C6H7N2O4+ 4 171.04 -16.96
172.045 C6H8N2O4+ 4 172.0479 -16.86
173.065 C5H9N4O3+ 5 173.0669 -11.22
175.0443 C4H7N4O4+ 4 175.0462 -10.48
185.0735 C11H9N2O+ 4 185.0709 13.83
187.0534 C10H7N2O2+ 3 187.0502 17.31
188.0378 C10H6NO3+ 2 188.0342 19.09
197.0377 C11H5N2O2+ 3 197.0346 15.93
198.0418 C11H6N2O2+ 2 198.0424 -3.07
229.0678 C11H9N4O2+ 1 229.072 -18.34
231.0426 C11H7N2O4+ 2 231.04 11.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
129.0389 3036 945
130.0468 3068 955
131.0546 2044 636
143.0436 672 209
145.0339 1252 389
147.0492 2048 637
159.0495 1580 492
163.0434 3208 999
170.0508 428 133
171.0371 2404 748
172.045 932 290
173.065 384 119
175.0443 696 216
185.0735 500 155
187.0534 360 112
188.0378 824 256
197.0377 1552 483
198.0418 388 120
229.0678 1900 591
231.0426 700 217
//
