ACCESSION: MSBNK-Athens_Univ-AU117502
RECORD_TITLE: Carbadox; LC-ESI-QTOF; MS2; CE: 20 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 20 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 221.1031
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: splash10-001i-0590000000-e75de8eeddbc30098640
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.0391 C3H5N4O2+ 2 129.0407 -12.55
130.0467 C3H6N4O2+ 2 130.0485 -13.92
131.0549 C3H7N4O2+ 2 131.0564 -11.03
145.0332 C3H5N4O3+ 3 145.0356 -16.61
146.042 C3H6N4O3+ 4 146.0434 -9.95
147.050 C3H7N4O3+ 4 147.0513 -8.84
159.0494 C4H7N4O3+ 4 159.0513 -11.98
163.0435 C3H7N4O4+ 3 163.0462 -16.19
164.0474 C9H8O3+ 3 164.0468 3.97
170.0541 C6H8N3O3+ 5 170.056 -11.21
175.0435 C4H7N4O4+ 4 175.0462 -15.12
176.0492 C10H8O3+ 3 176.0468 13.46
184.0659 C11H8N2O+ 3 184.0631 15.21
187.0533 C10H7N2O2+ 3 187.0502 16.57
188.037 C10H6NO3+ 3 188.0342 14.89
191.0377 C11H3N4+ 4 191.0352 12.82
197.0403 C7H7N3O4+ 3 197.0431 -14.24
203.0486 C10H7N2O3+ 2 203.0451 17.29
229.0678 C11H9N4O2+ 1 229.072 -18.34
230.0664 C10H8N5O2+ 2 230.0673 -3.55
231.043 C11H7N2O4+ 2 231.04 12.88
232.0468 C10[13]CH7N2O4+ 1 232.0439 12.39
263.0729 C11H11N4O4+ 1 263.0775 -17.49
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
129.0391 516 19
130.0467 3184 120
131.0549 3676 138
145.0332 1380 52
146.042 368 13
147.05 680 25
159.0494 2152 81
163.0435 3604 136
164.0474 388 14
170.0541 644 24
175.0435 4192 158
176.0492 396 14
184.0659 424 16
187.0533 1316 49
188.037 1024 38
191.0377 332 12
197.0403 488 18
203.0486 1480 55
229.0678 6352 239
230.0664 628 23
231.043 26460 999
232.0468 2260 85
263.0729 3904 147
//
