ACCESSION: MSBNK-Athens_Univ-AU263106
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; CE: Ramp 22.7-34.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2631
CH$NAME: Flumioxazin
CH$NAME: 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H15FN2O4
CH$EXACT_MASS: 354.1015852
CH$SMILES: FC1=CC2=C(C=C1N1C(=O)C3=C(CCCC3)C1=O)N(CC#C)C(=O)CO2
CH$IUPAC: InChI=1S/C19H15FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,8-9H,3-7,10H2
CH$LINK: CAS
103361-09-7
CH$LINK: CHEBI
8939
CH$LINK: KEGG
C11035
CH$LINK: PUBCHEM
CID:92425
CH$LINK: INCHIKEY
FOUWCSDKDDHKQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83443
CH$LINK: COMPTOX
DTXSID7032555
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.7-34.1 eV
AC$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 8.775 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 420.0943
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-0a70-0169000000-a596575c8fc325e3205c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
121.0645 C8H9O+ 3 121.0648 -2.41
164.0703 C9H10NO2+ 2 164.0706 -1.74
176.0505 C10H7FNO+ 4 176.0506 -0.67
204.0436 C14H6NO+ 3 204.0444 -3.73
236.1274 C16H16N2+ 1 236.1308 -14.59
253.0744 C12H12FNO4+ 4 253.0745 -0.31
260.0694 C17H10NO2+ 4 260.0706 -4.66
281.1102 C17H14FN2O+ 3 281.1085 6.09
285.1034 C16H14FN2O2+ 3 285.1034 0.01
286.0813 C19H12NO2+ 3 286.0863 -17.38
287.0832 C15H12FN2O3+ 2 287.0826 1.85
299.0826 C19H11N2O2+ 2 299.0815 3.73
300.0841 C18[13]CH11N2O2+ 1 300.0854 -4.26
307.1072 C18H15N2O3+ 3 307.1077 -1.8
313.0967 C17H14FN2O3+ 1 313.0983 -5.01
327.0786 C17H12FN2O4+ 1 327.0776 3.13
327.1133 C18H16FN2O3+ 1 327.1139 -1.91
328.1168 C17[13]CH16FN2O3+ 1 328.1179 -3.31
355.1089 C19H16FN2O4+ 1 355.1089 -0.02
356.1144 C18[13]CH16FN2O4+ 1 356.1128 4.65
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
121.0645 308 75
164.0703 336 82
176.0505 736 180
204.0436 728 178
236.1274 1240 304
253.0744 304 74
260.0694 316 77
281.1102 372 91
285.1034 688 168
286.0813 420 103
287.0832 856 210
299.0826 2072 508
300.0841 544 133
307.1072 400 98
313.0967 520 127
327.0786 456 111
327.1133 2284 560
328.1168 464 113
355.1089 4072 999
356.1144 1188 291
//
