ACCESSION: MSBNK-Eawag-EQ00316707
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-004j-8900000000-301d270d183afcd50e7e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.72
51.023 C4H3+ 1 51.0229 0.67
52.0308 C4H4+ 1 52.0308 0.26
53.0022 C3HO+ 1 53.0022 0.19
53.0386 C4H5+ 1 53.0386 0.39
55.0179 C3H3O+ 1 55.0178 1.23
57.0136 C3H2F+ 1 57.0135 1
63.0229 C5H3+ 1 63.0229 -0.42
65.0386 C5H5+ 1 65.0386 1.04
67.0543 C5H7+ 1 67.0542 0.71
68.0496 C4H6N+ 1 68.0495 1.38
70.0213 C4H3F+ 1 70.0213 -0.42
74.015 C6H2+ 1 74.0151 -1.44
75.0229 C6H3+ 1 75.0229 -0.08
76.0181 C5H2N+ 1 76.0182 -0.39
77.0385 C6H5+ 1 77.0386 -0.6
78.034 C5H4N+ 1 78.0338 2.57
78.0464 C6H6+ 1 78.0464 -0.01
79.0542 C6H7+ 1 79.0542 -0.18
80.062 C6H8+ 1 80.0621 -0.57
81.0136 C5H2F+ 1 81.0135 0.83
81.0335 C5H5O+ 1 81.0335 0.39
83.0292 C5H4F+ 1 83.0292 0.7
87.0227 C7H3+ 1 87.0229 -2.36
88.0183 C6H2N+ 1 88.0182 1.8
89.0386 C7H5+ 1 89.0386 0.07
91.0542 C7H7+ 1 91.0542 -0.45
95.0492 C6H7O+ 1 95.0491 0.31
96.0244 C5H3FN+ 1 96.0244 -0.04
100.018 C7H2N+ 1 100.0182 -1.46
101.0386 C8H5+ 1 101.0386 0.31
102.0338 C7H4N+ 1 102.0338 -0.66
102.0466 C8H6+ 1 102.0464 1.63
104.0495 C7H6N+ 1 104.0495 -0.18
105.0448 C6H5N2+ 1 105.0447 0.26
106.0289 C6H4NO+ 1 106.0287 1.09
107.0291 C7H4F+ 1 107.0292 -0.2
107.0492 C7H7O+ 1 107.0491 0.11
108.0243 C6H3FN+ 1 108.0244 -0.55
109.0448 C7H6F+ 1 109.0448 0.11
110.0402 C6H5FN+ 1 110.0401 1.44
113.0392 C6H6FO+ 1 113.0397 -4.68
114.0345 C5H5FNO+ 1 114.035 -3.9
115.0417 C8H5N+ 1 115.0417 0.14
115.0543 C9H7+ 1 115.0542 0.65
117.057 C8H7N+ 1 117.0573 -2.77
119.0493 C8H7O+ 1 119.0491 1.32
120.037 C8H5F+ 1 120.037 0.38
121.0449 C8H6F+ 1 121.0448 1.17
122.0401 C7H5FN+ 1 122.0401 0.09
123.0353 C6H4FN2+ 1 123.0353 -0.03
124.0193 C6H3FNO+ 1 124.0193 0.23
126.0349 C6H5FNO+ 1 126.035 -0.92
127.0418 C9H5N+ 1 127.0417 0.83
127.0543 C10H7+ 1 127.0542 0.39
128.0496 C9H6N+ 1 128.0495 0.73
129.0447 C8H5N2+ 1 129.0447 -0.06
130.0652 C9H8N+ 1 130.0651 0.76
132.0248 C8H3FN+ 1 132.0244 3.14
133.0448 C9H6F+ 1 133.0448 0.02
134.04 C8H5FN+ 1 134.0401 -0.06
135.0479 C8H6FN+ 1 135.0479 0.41
136.0197 C7H3FNO+ 1 136.0193 3.07
137.0273 C7H4FNO+ 1 137.0271 1.07
138.0348 C7H5FNO+ 1 138.035 -1.35
139.0544 C11H7+ 1 139.0542 1.28
140.0497 C10H6N+ 1 140.0495 1.31
141.045 C9H5N2+ 1 141.0447 2.1
143.0606 C9H7N2+ 1 143.0604 1.26
145.0649 C10H9O+ 1 145.0648 0.99
147.0483 C9H6FN+ 1 147.0479 2.69
148.0558 C9H7FN+ 1 148.0557 0.94
150.035 C8H5FNO+ 1 150.035 0.42
150.0462 C12H6+ 1 150.0464 -1.34
151.0301 C7H4FN2O+ 1 151.0302 -0.96
151.0419 C11H5N+ 1 151.0417 1.34
152.0144 C7H3FNO2+ 1 152.0142 1.01
152.0503 C8H7FNO+ 1 152.0506 -1.85
152.0618 C12H8+ 1 152.0621 -1.98
153.0454 C7H6FN2O+ 2 153.0459 -2.8
153.0569 C11H7N+ 1 153.0573 -2.43
154.0654 C11H8N+ 1 154.0651 1.57
155.0604 C10H7N2+ 1 155.0604 0.12
158.0396 C10H5FN+ 1 158.0401 -2.98
162.0351 C9H5FNO+ 1 162.035 0.89
163.0302 C8H4FN2O+ 1 163.0302 0.17
163.0423 C9H6FNO+ 2 163.0428 -3.12
164.05 C12H6N+ 2 164.0495 3.23
165.0458 C8H6FN2O+ 1 165.0459 -0.63
165.07 C13H9+ 1 165.0699 0.71
166.0656 C9H9FNO+ 2 166.0663 -4.3
172.0557 C11H7FN+ 1 172.0557 -0.04
173.0514 C10H6FN2+ 1 173.051 2.72
176.0507 C10H7FNO+ 1 176.0506 0.68
177.0454 C9H6FN2O+ 2 177.0459 -2.57
177.0584 C10H8FNO+ 1 177.0584 -0.52
179.0249 C8H4FN2O2+ 1 179.0251 -1.36
179.0597 C12H7N2+ 1 179.0604 -3.54
180.0811 C13H10N+ 2 180.0808 1.9
184.056 C12H7FN+ 1 184.0557 1.8
185.0639 C12H8FN+ 1 185.0635 2.13
188.0502 C11H7FNO+ 2 188.0506 -2.34
189.0459 C10H6FN2O+ 1 189.0459 -0.04
190.0658 C11H9FNO+ 2 190.0663 -2.44
192.068 C13H8N2+ 1 192.0682 -1.02
193.0766 C13H9N2+ 2 193.076 2.96
203.0603 C14H7N2+ 1 203.0604 -0.5
PK$NUM_PEAK: 107
PK$PEAK: m/z int. rel.int.
50.0151 603220.6 170
51.023 1275699.6 359
52.0308 37564.5 10
53.0022 132580.3 37
53.0386 1468076.4 414
55.0179 105521.6 29
57.0136 392487.8 110
63.0229 286366.2 80
65.0386 388888.9 109
67.0543 131350.2 37
68.0496 73996.7 20
70.0213 78131.3 22
74.015 161186.3 45
75.0229 1833304.2 517
76.0181 456612.6 128
77.0385 896527.6 252
78.034 157823.8 44
78.0464 62675.9 17
79.0542 2759689.5 778
80.062 138495.2 39
81.0136 271898.9 76
81.0335 110711.4 31
83.0292 558030.1 157
87.0227 42314.9 11
88.0183 66975.6 18
89.0386 286132.8 80
91.0542 475881 134
95.0492 3541233.2 999
96.0244 367991.8 103
100.018 221183.3 62
101.0386 370274.6 104
102.0338 164263.5 46
102.0466 84020.5 23
104.0495 133428.8 37
105.0448 992760.9 280
106.0289 94683.2 26
107.0291 1264035.1 356
107.0492 102442.1 28
108.0243 275616.1 77
109.0448 125082.6 35
110.0402 135461.9 38
113.0392 321017.2 90
114.0345 334225.8 94
115.0417 58615 16
115.0543 291346.7 82
117.057 110027.2 31
119.0493 562661.6 158
120.037 255388.5 72
121.0449 377442.6 106
122.0401 428552.3 120
123.0353 198798.9 56
124.0193 895618.1 252
126.0349 321418.9 90
127.0418 109107.7 30
127.0543 55675.1 15
128.0496 487415.5 137
129.0447 971875.6 274
130.0652 68409.9 19
132.0248 92840 26
133.0448 253524.1 71
134.04 303387.3 85
135.0479 361506.6 101
136.0197 62987.4 17
137.0273 89717 25
138.0348 162735.4 45
139.0544 147447.4 41
140.0497 256374.4 72
141.045 55903.7 15
143.0606 73110 20
145.0649 62665.7 17
147.0483 140774.8 39
148.0558 671931.7 189
150.035 191512.8 54
150.0462 59128.4 16
151.0301 155459.9 43
151.0419 67477 19
152.0144 439084.8 123
152.0503 137747.6 38
152.0618 95531.6 26
153.0454 74618.4 21
153.0569 100212.2 28
154.0654 207583.7 58
155.0604 211961.8 59
158.0396 160049.5 45
162.0351 75224.9 21
163.0302 264931.5 74
163.0423 61033.2 17
164.05 214846.6 60
165.0458 70692.4 19
165.07 58152.7 16
166.0656 171005 48
172.0557 181844.2 51
173.0514 106030.5 29
176.0507 113842 32
177.0454 98364.8 27
177.0584 76542 21
179.0249 385013.2 108
179.0597 106493.3 30
180.0811 74638.9 21
184.056 126832 35
185.0639 122226.5 34
188.0502 87878.6 24
189.0459 74288.2 20
190.0658 74255.7 20
192.068 99417.3 28
193.0766 97167.5 27
203.0603 62458.5 17
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