ACCESSION: MSBNK-Eawag-EQ00316708
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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: splash10-0fb9-9400000000-da728d1c2ece5bdf2e99
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.59
52.0181 C3H2N+ 1 52.0182 -1.81
52.0307 C4H4+ 1 52.0308 -1.71
53.0386 C4H5+ 1 53.0386 0.46
57.0135 C3H2F+ 1 57.0135 0.47
62.015 C5H2+ 1 62.0151 -1.61
63.0229 C5H3+ 1 63.0229 -0.36
65.0021 C4HO+ 1 65.0022 -1.18
65.0386 C5H5+ 1 65.0386 0.22
66.0339 C4H4N+ 1 66.0338 0.69
66.0463 C5H6+ 1 66.0464 -1.78
67.0542 C5H7+ 1 67.0542 -0.54
69.0134 C4H2F+ 1 69.0135 -1.4
70.0213 C4H3F+ 1 70.0213 -0.75
71.0291 C4H4F+ 1 71.0292 -0.55
74.0151 C6H2+ 1 74.0151 -0.31
75.0229 C6H3+ 1 75.0229 0.03
76.0182 C5H2N+ 1 76.0182 -0.29
77.0022 C5HO+ 1 77.0022 0.7
77.0385 C6H5+ 1 77.0386 -0.6
78.0339 C5H4N+ 1 78.0338 1.59
78.0464 C6H6+ 1 78.0464 0.58
79.0178 C5H3O+ 1 79.0178 -0.08
79.0542 C6H7+ 1 79.0542 -0.28
81.0136 C5H2F+ 1 81.0135 1.02
82.0086 C4HFN+ 1 82.0088 -1.9
82.0213 C5H3F+ 1 82.0213 -0.73
83.0291 C5H4F+ 1 83.0292 -0.31
87.0228 C7H3+ 1 87.0229 -1.04
88.0183 C6H2N+ 1 88.0182 1.37
89.0386 C7H5+ 1 89.0386 0.5
91.0543 C7H7+ 1 91.0542 0.8
93.0135 C6H2F+ 1 93.0135 -0.55
94.021 C6H3F+ 1 94.0213 -3.58
95.0492 C6H7O+ 1 95.0491 0.31
96.0243 C5H3FN+ 1 96.0244 -0.76
96.0369 C6H5F+ 1 96.037 -0.71
97.0082 C5H2FO+ 1 97.0084 -1.83
98.015 C8H2+ 1 98.0151 -0.92
98.0402 C5H5FN+ 1 98.0401 2
100.0182 C7H2N+ 1 100.0182 0.29
101.0386 C8H5+ 1 101.0386 0.69
102.0338 C7H4N+ 1 102.0338 -0.66
104.0496 C7H6N+ 1 104.0495 0.77
105.0448 C6H5N2+ 1 105.0447 1.06
107.0292 C7H4F+ 1 107.0292 0.51
108.0245 C6H3FN+ 1 108.0244 0.87
109.0325 C6H4FN+ 1 109.0322 2.59
113.0389 C9H5+ 1 113.0386 3
114.0345 C5H5FNO+ 1 114.035 -4.44
115.0415 C8H5N+ 1 115.0417 -1.12
116.0492 C8H6N+ 1 116.0495 -1.98
119.0492 C8H7O+ 1 119.0491 0.29
120.0367 C8H5F+ 1 120.037 -2.1
120.0445 C7H6NO+ 1 120.0444 0.93
121.0446 C8H6F+ 1 121.0448 -1.73
122.0402 C7H5FN+ 1 122.0401 0.97
123.0351 C6H4FN2+ 1 123.0353 -1.27
124.0194 C6H3FNO+ 1 124.0193 0.29
125.0386 C10H5+ 1 125.0386 0.1
126.0347 C6H5FNO+ 1 126.035 -2.19
127.0416 C9H5N+ 1 127.0417 -0.07
127.0541 C10H7+ 1 127.0542 -1.05
128.0494 C9H6N+ 1 128.0495 -0.46
128.0619 C10H8+ 1 128.0621 -1.32
129.0447 C8H5N2+ 1 129.0447 -0.41
132.0245 C8H3FN+ 1 132.0244 0.48
133.0326 C8H4FN+ 1 133.0322 2.79
133.0447 C9H6F+ 1 133.0448 -0.79
134.0398 C8H5FN+ 1 134.0401 -1.88
135.0479 C8H6FN+ 1 135.0479 -0.15
138.0345 C7H5FNO+ 2 138.035 -3.67
139.0541 C11H7+ 1 139.0542 -0.91
140.0499 C10H6N+ 1 140.0495 2.84
141.0575 C10H7N+ 1 141.0573 1.54
146.0397 C9H5FN+ 1 146.0401 -2.64
148.0557 C9H7FN+ 1 148.0557 -0.19
150.0465 C12H6+ 1 150.0464 0.39
151.0301 C7H4FN2O+ 1 151.0302 -1.06
152.0145 C7H3FNO2+ 1 152.0142 1.92
152.062 C12H8+ 1 152.0621 -0.48
154.0649 C11H8N+ 1 154.0651 -1.3
155.0601 C10H7N2+ 1 155.0604 -1.75
163.0546 C13H7+ 2 163.0542 2.47
164.0496 C12H6N+ 1 164.0495 1
173.0509 C10H6FN2+ 1 173.051 -0.1
179.0251 C8H4FN2O2+ 1 179.0251 0.09
179.0598 C12H7N2+ 1 179.0604 -2.95
184.0557 C12H7FN+ 1 184.0557 0.05
185.0634 C12H8FN+ 1 185.0635 -0.67
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
50.0151 1002401.2 319
51.023 2120067.2 675
52.0181 125543.5 39
52.0307 109798.2 34
53.0386 1098358.8 349
57.0135 829411.5 264
62.015 129494.8 41
63.0229 538665.2 171
65.0021 87103.9 27
65.0386 368844.1 117
66.0339 33886.2 10
66.0463 68729.5 21
67.0542 77698.6 24
69.0134 144742.6 46
70.0213 256776.5 81
71.0291 67372.3 21
74.0151 510178.5 162
75.0229 2839106.5 904
76.0182 1325746.9 422
77.0022 76589.1 24
77.0385 968581.4 308
78.0339 197004 62
78.0464 60498.1 19
79.0178 80025.9 25
79.0542 1586032 505
81.0136 767931 244
82.0086 107837.8 34
82.0213 95115.5 30
83.0291 608300.5 193
87.0228 131163.9 41
88.0183 172522.9 54
89.0386 528333.2 168
91.0543 245284.7 78
93.0135 48871.2 15
94.021 94648.1 30
95.0492 3137436.2 999
96.0243 576729.6 183
96.0369 112002.3 35
97.0082 99708.3 31
98.015 81764.3 26
98.0402 61260.8 19
100.0182 334885.5 106
101.0386 210321.3 66
102.0338 182662.5 58
104.0496 79344.8 25
105.0448 835014.9 265
107.0292 1361067.1 433
108.0245 293552.1 93
109.0325 62903.6 20
113.0389 284984.2 90
114.0345 480341.2 152
115.0415 57511.9 18
116.0492 122784.2 39
119.0492 295534.3 94
120.0367 187025.6 59
120.0445 63800.8 20
121.0446 99105.3 31
122.0402 187752.3 59
123.0351 259452.6 82
124.0194 597623.6 190
125.0386 123624.3 39
126.0347 329849.2 105
127.0416 115554.3 36
127.0541 53939.7 17
128.0494 221997.2 70
128.0619 57156.6 18
129.0447 476331.2 151
132.0245 128259 40
133.0326 58983.2 18
133.0447 233610.1 74
134.0398 144383.5 45
135.0479 105401.7 33
138.0345 83646.8 26
139.0541 241797 76
140.0499 223250 71
141.0575 70205.9 22
146.0397 83500.1 26
148.0557 172301 54
150.0465 92728.1 29
151.0301 77568.9 24
152.0145 178110.7 56
152.062 94568.5 30
154.0649 158156.1 50
155.0601 80710 25
163.0546 102432.2 32
164.0496 181612.4 57
173.0509 37123.8 11
179.0251 81418.7 25
179.0598 72573.1 23
184.0557 63871.6 20
185.0634 60960.9 19
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