ACCESSION: MSBNK-Athens_Univ-AU263103
RECORD_TITLE: Flumioxazin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 8.759 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$FOCUSED_ION: BASE_PEAK 420.094
MS$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: splash10-0571-0379000000-4d844bf28cdea6d76961
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
129.069 C10H9+ 4 129.0699 -6.81
148.055 C9H7FN+ 3 148.0557 -4.55
149.0382 C12H5+ 4 149.0386 -2.72
176.0491 C13H6N+ 4 176.0495 -2.08
178.0855 C10H12NO2+ 2 178.0863 -3.98
190.0532 C10H7FN2O+ 4 190.0537 -2.43
190.1197 C12H16NO+ 2 190.1226 -15.35
204.046 C11H7FNO2+ 3 204.0455 2.43
236.1273 C16H16N2+ 1 236.1308 -14.92
253.0747 C12H12FNO4+ 4 253.0745 0.73
259.0507 C16H7N2O2+ 3 259.0502 1.96
260.071 C17H10NO2+ 3 260.0706 1.55
281.103 C17H15NO3+ 4 281.1046 -5.72
285.1028 C16H14FN2O2+ 3 285.1034 -1.93
287.083 C15H12FN2O3+ 2 287.0826 1.23
299.0821 C16H12FN2O3+ 2 299.0826 -1.95
300.0861 C15[13]CH12FN2O3+ 1 300.0866 -1.67
301.0953 C19H13N2O2+ 2 301.0972 -6.15
307.1064 C18H15N2O3+ 3 307.1077 -4.42
313.0975 C17H14FN2O3+ 1 313.0983 -2.57
316.084 C19H12N2O3+ 2 316.0842 -0.69
327.076 C17H12FN2O4+ 1 327.0776 -4.68
327.1136 C18H16FN2O3+ 1 327.1139 -1.15
328.1169 C17[13]CH16FN2O3+ 1 328.1179 -2.85
355.1058 C19H16FN2O4+ 1 355.1089 -8.56
356.1092 C18[13]CH16FN2O4+ 1 356.1128 -9.93
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
129.069 344 142
148.055 456 188
149.0382 364 150
176.0491 796 329
178.0855 372 154
190.0532 372 154
190.1197 304 125
204.046 700 289
236.1273 1516 627
253.0747 396 164
259.0507 368 152
260.071 372 154
281.103 488 202
285.1028 508 210
287.083 980 405
299.0821 2180 902
300.0861 492 203
301.0953 352 145
307.1064 324 134
313.0975 764 316
316.084 364 150
327.076 656 271
327.1136 1972 816
328.1169 584 241
355.1058 2412 999
356.1092 688 284
//
