ACCESSION: MSBNK-Eawag-EQ00316709
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3167
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$COMPOUND_CLASS: N/A
CH$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$LINK: CHEMSPIDER
83443
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-380
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.237 min
MS$FOCUSED_ION: BASE_PEAK 355.1091
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 108809856.34
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0fb9-9100000000-40de7baddd9664d57fed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.64
51.0229 C4H3+ 1 51.0229 0.22
52.0182 C3H2N+ 1 52.0182 0.32
53.0022 C3HO+ 1 53.0022 0.69
53.0386 C4H5+ 1 53.0386 0.32
57.0135 C3H2F+ 1 57.0135 0
61.0073 C5H+ 1 61.0073 -0.39
62.0151 C5H2+ 1 62.0151 -0.69
63.0229 C5H3+ 1 63.0229 0.13
64.0181 C4H2N+ 1 64.0182 -1.11
65.0386 C5H5+ 1 65.0386 -0.25
66.0339 C4H4N+ 1 66.0338 1.15
67.0541 C5H7+ 1 67.0542 -1.79
68.0056 C4HF+ 1 68.0057 -1.72
69.0135 C4H2F+ 1 69.0135 -0.3
70.0214 C4H3F+ 1 70.0213 0.89
74.0151 C6H2+ 1 74.0151 -0.51
75.0229 C6H3+ 1 75.0229 -0.28
76.0181 C5H2N+ 1 76.0182 -0.59
77.0385 C6H5+ 1 77.0386 -0.4
78.0338 C5H4N+ 1 78.0338 -0.46
79.0542 C6H7+ 1 79.0542 -0.76
81.0135 C5H2F+ 1 81.0135 0.27
81.0336 C5H5O+ 1 81.0335 1.9
82.0087 C4HFN+ 1 82.0088 -1.16
82.0212 C5H3F+ 1 82.0213 -1.29
83.0292 C5H4F+ 1 83.0292 0.06
87.023 C7H3+ 1 87.0229 1.24
89.0386 C7H5+ 1 89.0386 -0.1
90.0466 C7H6+ 1 90.0464 2.56
94.0213 C6H3F+ 1 94.0213 -0.41
95.0492 C6H7O+ 1 95.0491 0.23
96.0243 C5H3FN+ 1 96.0244 -0.6
96.0372 C6H5F+ 1 96.037 2.71
98.0151 C8H2+ 1 98.0151 0.33
99.0229 C8H3+ 1 99.0229 -0.71
100.0182 C7H2N+ 1 100.0182 -0.09
100.0308 C8H4+ 1 100.0308 0.26
102.0463 C8H6+ 1 102.0464 -0.76
105.0448 C6H5N2+ 1 105.0447 0.48
106.0214 C7H3F+ 1 106.0213 0.68
107.0292 C7H4F+ 1 107.0292 0.15
108.0367 C7H5F+ 1 108.037 -2.83
113.039 C9H5+ 1 113.0386 3.54
114.0343 C8H4N+ 1 114.0338 3.78
115.054 C9H7+ 1 115.0542 -2.2
119.0495 C8H7O+ 1 119.0491 3.05
120.037 C8H5F+ 1 120.037 -0.13
124.019 C6H3FNO+ 1 124.0193 -2.54
129.0444 C8H5N2+ 1 129.0447 -2.66
131.0289 C9H4F+ 1 131.0292 -2.12
132.0243 C8H3FN+ 1 132.0244 -0.44
133.0449 C9H6F+ 1 133.0448 0.59
139.0542 C11H7+ 1 139.0542 -0.37
140.0493 C10H6N+ 1 140.0495 -0.98
150.0469 C12H6+ 2 150.0464 3.44
188.0501 C11H7FNO+ 2 188.0506 -2.83
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0151 1636452.5 558
51.0229 2926112.2 999
52.0182 256018.5 87
53.0022 267803.3 91
53.0386 868207.8 296
57.0135 1311082 447
61.0073 194555.6 66
62.0151 302854.6 103
63.0229 770923.1 263
64.0181 96897.8 33
65.0386 298023.8 101
66.0339 44438.9 15
67.0541 50072.7 17
68.0056 126815.1 43
69.0135 221798.2 75
70.0214 294344.5 100
74.0151 1133213.5 386
75.0229 2778809.5 948
76.0181 1785725.4 609
77.0385 632731.9 216
78.0338 113035.7 38
79.0542 874142 298
81.0135 909490.3 310
81.0336 70104.6 23
82.0087 130739.1 44
82.0212 75811.3 25
83.0292 405353.6 138
87.023 241484.1 82
89.0386 424456.7 144
90.0466 52022.3 17
94.0213 165415.2 56
95.0492 1858382.8 634
96.0243 316869.6 108
96.0372 49860.1 17
98.0151 245237.5 83
99.0229 324354.6 110
100.0182 351970.4 120
100.0308 51898.2 17
102.0463 85490.3 29
105.0448 577426.2 197
106.0214 75521.6 25
107.0292 926763.8 316
108.0367 70312.2 24
113.039 262840.3 89
114.0343 249894.6 85
115.054 161272.8 55
119.0495 74060.9 25
120.037 106992.8 36
124.019 205361.8 70
129.0444 165601.5 56
131.0289 71766.3 24
132.0243 62123.4 21
133.0449 116821.8 39
139.0542 133473 45
140.0493 135877.8 46
150.0469 129260.9 44
188.0501 37731.2 12
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