ACCESSION: MSBNK-Eawag-EQ00316704
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-054k-3970000000-fef32e63ff01b4c8672d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.42
53.0386 C4H5+ 1 53.0386 -0.25
54.0338 C3H4N+ 1 54.0338 -0.83
55.0179 C3H3O+ 1 55.0178 0.68
67.0542 C5H7+ 1 67.0542 -0.88
68.0495 C4H6N+ 1 68.0495 0.26
77.0386 C6H5+ 1 77.0386 0.69
79.0542 C6H7+ 1 79.0542 -0.37
80.062 C6H8+ 1 80.0621 -0.19
81.0335 C5H5O+ 1 81.0335 0.2
81.0699 C6H9+ 1 81.0699 0.38
91.0542 C7H7+ 1 91.0542 -0.79
95.0492 C6H7O+ 1 95.0491 0.15
97.0648 C6H9O+ 1 97.0648 -0.24
104.0493 C7H6N+ 1 104.0495 -1.65
105.0336 C7H5O+ 1 105.0335 1.09
105.0447 C6H5N2+ 1 105.0447 -0.32
106.0288 C6H4NO+ 1 106.0287 0.3
107.0492 C7H7O+ 1 107.0491 0.11
108.0571 C7H8O+ 1 108.057 0.86
119.0491 C8H7O+ 1 119.0491 -0.09
121.0448 C8H6F+ 1 121.0448 0.1
122.04 C7H5FN+ 1 122.0401 -0.47
128.0494 C9H6N+ 1 128.0495 -0.82
129.0448 C8H5N2+ 1 129.0447 0.29
132.044 C8H6NO+ 1 132.0444 -2.73
134.04 C8H5FN+ 1 134.0401 -0.17
134.06 C8H8NO+ 1 134.06 -0.49
135.0443 C8H7O2+ 1 135.0441 1.49
138.0351 C7H5FNO+ 1 138.035 0.86
146.0402 C9H5FN+ 1 146.0401 0.7
146.06 C9H8NO+ 1 146.06 -0.54
148.0557 C9H7FN+ 1 148.0557 -0.3
149.0398 C9H6FO+ 1 149.0397 0.69
149.0507 C8H6FN2+ 1 149.051 -1.69
149.0628 C9H8FN+ 1 149.0635 -4.78
150.0349 C8H5FNO+ 1 150.035 -0.7
151.0306 C7H4FN2O+ 1 151.0302 2.68
152.0145 C7H3FNO2+ 1 152.0142 1.62
152.0508 C8H7FNO+ 1 152.0506 1.46
156.0442 C10H6NO+ 1 156.0444 -1.48
161.0509 C9H6FN2+ 1 161.051 -0.3
162.0347 C9H5FNO+ 1 162.035 -1.46
163.0301 C8H4FN2O+ 1 163.0302 -0.95
163.0665 C9H8FN2+ 1 163.0666 -0.91
165.0458 C8H6FN2O+ 1 165.0459 -0.26
166.0661 C9H9FNO+ 1 166.0663 -1.27
171.055 C10H7N2O+ 1 171.0553 -1.72
173.0503 C10H6FN2+ 1 173.051 -3.89
174.0562 C7H9FNO3+ 1 174.0561 0.41
175.0428 C10H6FNO+ 1 175.0428 0.31
176.0506 C10H7FNO+ 1 176.0506 0.07
177.0584 C10H8FNO+ 1 177.0584 0
178.0659 C13H8N+ 2 178.0651 4.12
179.0248 C8H4FN2O2+ 2 179.0251 -1.61
188.0503 C11H7FNO+ 2 188.0506 -1.69
189.0457 C10H6FN2O+ 1 189.0459 -0.84
190.0534 C10H7FN2O+ 2 190.0537 -1.54
191.0247 C9H4FN2O2+ 2 191.0251 -2.19
191.0612 C13H7N2+ 2 191.0604 4.07
192.0685 C13H8N2+ 2 192.0682 1.69
195.0918 C13H11N2+ 1 195.0917 0.79
196.0751 C13H10NO+ 1 196.0757 -2.82
199.0498 C11H7N2O2+ 1 199.0502 -2.2
200.0876 C13H11FN+ 1 200.087 2.8
203.0605 C14H7N2+ 1 203.0604 0.4
204.0455 C11H7FNO2+ 1 204.0455 -0.07
205.0403 C10H6FN2O2+ 2 205.0408 -2.41
205.0761 C14H9N2+ 1 205.076 0.22
212.0873 C14H11FN+ 1 212.087 1.32
215.0614 C12H8FN2O+ 2 215.0615 -0.56
219.0563 C11H8FN2O2+ 2 219.0564 -0.7
223.0661 C14H8FN2+ 1 223.0666 -2.12
230.0617 C13H9FNO2+ 1 230.0612 2.46
231.0565 C12H8FN2O2+ 1 231.0564 0.5
232.0404 C12H7FNO3+ 2 232.0404 -0.12
236.0738 C15H9FN2+ 1 236.0744 -2.86
237.0656 C14H9N2O2+ 1 237.0659 -1.24
239.0606 C14H8FN2O+ 2 239.0615 -3.75
243.056 C13H8FN2O2+ 2 243.0564 -1.83
243.093 C14H12FN2O+ 1 243.0928 0.71
253.0768 C15H10FN2O+ 2 253.0772 -1.33
255.0928 C15H12FN2O+ 2 255.0928 -0.15
258.056 C14H9FNO3+ 2 258.0561 -0.28
258.0927 C15H13FNO2+ 1 258.0925 0.76
259.0514 C13H8FN2O3+ 2 259.0513 0.05
266.0852 C16H11FN2O+ 1 266.085 0.72
267.0932 C16H12FN2O+ 1 267.0928 1.47
270.0558 C15H9FNO3+ 2 270.0561 -0.98
271.0513 C14H8FN2O3+ 2 271.0513 -0.11
271.0874 C15H12FN2O2+ 2 271.0877 -1.04
274.0876 C15H13FNO3+ 2 274.0874 0.65
279.0752 C16H11N2O3+ 1 279.0764 -4.5
285.0661 C18H9N2O2+ 2 285.0659 1
285.1044 C16H14FN2O2+ 1 285.1034 3.6
287.0827 C15H12FN2O3+ 2 287.0826 0.34
299.0828 C16H12FN2O3+ 2 299.0826 0.39
327.0768 C17H12FN2O4+ 1 327.0776 -2.35
327.1142 C18H16FN2O3+ 1 327.1139 0.7
PK$NUM_PEAK: 99
PK$PEAK: m/z int. rel.int.
51.023 83796.8 24
53.0386 534280.8 156
54.0338 50584.9 14
55.0179 161291.2 47
67.0542 132134 38
68.0495 159228.9 46
77.0386 242792.4 71
79.0542 3064688.8 896
80.062 226381.7 66
81.0335 177364.9 51
81.0699 592376.2 173
91.0542 219001.5 64
95.0492 875025.1 255
97.0648 97694.9 28
104.0493 62796.4 18
105.0336 78126.2 22
105.0447 259493.6 75
106.0288 51730.2 15
107.0492 3365927.2 984
108.0571 188911.2 55
119.0491 62080.5 18
121.0448 1859418.2 543
122.04 72919.6 21
128.0494 360766.3 105
129.0448 145211.3 42
132.044 54743.1 16
134.04 169335.4 49
134.06 211537.8 61
135.0443 364855.8 106
138.0351 276470.5 80
146.0402 93918.3 27
146.06 147254.8 43
148.0557 2624379.5 767
149.0398 1059210.6 309
149.0507 106657.8 31
149.0628 217150.7 63
150.0349 221671.9 64
151.0306 70721.9 20
152.0145 149174.1 43
152.0508 40796.2 11
156.0442 150912.2 44
161.0509 43461 12
162.0347 117316.5 34
163.0301 67227.4 19
163.0665 52181 15
165.0458 41363.8 12
166.0661 193692.2 56
171.055 128355.8 37
173.0503 100534.5 29
174.0562 57648.3 16
175.0428 104506.1 30
176.0506 1932336.4 565
177.0584 452135.7 132
178.0659 62959.8 18
179.0248 157026.1 45
188.0503 115652.9 33
189.0457 244920.5 71
190.0534 450642.5 131
191.0247 56692.8 16
191.0612 297906.1 87
192.0685 47565.1 13
195.0918 99330.6 29
196.0751 65139.4 19
199.0498 111085.5 32
200.0876 51578.5 15
203.0605 210028.2 61
204.0455 428152.4 125
205.0403 182284 53
205.0761 60588.9 17
212.0873 303515.8 88
215.0614 137049.5 40
219.0563 615824.3 180
223.0661 174658.5 51
230.0617 221050.5 64
231.0565 114952.5 33
232.0404 439977.1 128
236.0738 92864.5 27
237.0656 114686.8 33
239.0606 348114.1 101
243.056 143760.3 42
243.093 145521 42
253.0768 514610.7 150
255.0928 51739.2 15
258.056 127230.4 37
258.0927 179232.5 52
259.0514 2071889.2 606
266.0852 186831.7 54
267.0932 81906 23
270.0558 246279.3 72
271.0513 482639.8 141
271.0874 498830.4 145
274.0876 268459 78
279.0752 732431.9 214
285.0661 1058314 309
285.1044 115168.6 33
287.0827 798273.5 233
299.0828 3415508.8 999
327.0768 197472.2 57
327.1142 294913.4 86
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