ACCESSION: MSBNK-Eawag-EQ00316705
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 75%; 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 75 % (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: splash10-056s-4930000000-e44b6f56dab21b079b6a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 2.09
51.023 C4H3+ 1 51.0229 0.89
53.0386 C4H5+ 1 53.0386 0.18
54.0338 C3H4N+ 1 54.0338 -0.98
55.0178 C3H3O+ 1 55.0178 -0.5
67.0177 C4H3O+ 1 67.0178 -1.67
67.0415 C4H5N+ 1 67.0417 -1.87
67.0541 C5H7+ 1 67.0542 -1.22
68.0494 C4H6N+ 1 68.0495 -1.31
77.0386 C6H5+ 1 77.0386 0.79
78.0338 C5H4N+ 1 78.0338 -0.07
79.0542 C6H7+ 1 79.0542 -0.28
80.062 C6H8+ 1 80.0621 -0.66
81.0336 C5H5O+ 1 81.0335 1.8
81.0699 C6H9+ 1 81.0699 -0.28
83.0291 C5H4F+ 1 83.0292 -1.13
91.0542 C7H7+ 1 91.0542 0.13
95.0491 C6H7O+ 1 95.0491 -0.01
101.0385 C8H5+ 1 101.0386 -1.12
104.0493 C7H6N+ 1 104.0495 -1.72
105.0335 C7H5O+ 1 105.0335 0.29
105.0448 C6H5N2+ 1 105.0447 0.41
107.0292 C7H4F+ 1 107.0292 0.51
107.0492 C7H7O+ 1 107.0491 0.39
108.0568 C7H8O+ 1 108.057 -1.54
110.0401 C6H5FN+ 1 110.0401 -0.02
118.065 C8H8N+ 1 118.0651 -0.76
119.0494 C8H7O+ 1 119.0491 2.41
121.0448 C8H6F+ 1 121.0448 0.23
122.0402 C7H5FN+ 1 122.0401 1.03
124.0192 C6H3FNO+ 1 124.0193 -0.94
128.0495 C9H6N+ 1 128.0495 0.37
129.0447 C8H5N2+ 1 129.0447 -0.53
132.0442 C8H6NO+ 1 132.0444 -1.81
133.0446 C9H6F+ 1 133.0448 -1.82
134.0238 C7H4NO2+ 1 134.0237 1.28
134.04 C8H5FN+ 1 134.0401 -0.06
134.0601 C8H8NO+ 1 134.06 0.64
135.0482 C8H6FN+ 1 135.0479 2.67
138.035 C7H5FNO+ 1 138.035 0.53
140.0497 C10H6N+ 1 140.0495 1.64
146.06 C9H8NO+ 1 146.06 -0.12
147.0477 C9H6FN+ 1 147.0479 -1.05
148.0557 C9H7FN+ 1 148.0557 -0.19
149.0401 C9H6FO+ 1 149.0397 2.63
149.0511 C8H6FN2+ 1 149.051 0.77
149.0632 C9H8FN+ 1 149.0635 -1.91
150.035 C8H5FNO+ 1 150.035 0.32
151.03 C7H4FN2O+ 1 151.0302 -1.16
151.0415 C11H5N+ 1 151.0417 -0.79
152.0146 C7H3FNO2+ 1 152.0142 2.72
152.0505 C8H7FNO+ 1 152.0506 -1.05
154.0649 C11H8N+ 1 154.0651 -1.3
155.0601 C10H7N2+ 1 155.0604 -1.84
156.0445 C10H6NO+ 1 156.0444 0.57
160.0553 C10H7FN+ 1 160.0557 -2.72
161.0511 C9H6FN2+ 1 161.051 1.22
161.0633 C10H8FN+ 1 161.0635 -1.64
162.0347 C9H5FNO+ 1 162.035 -1.93
163.03 C8H4FN2O+ 1 163.0302 -1.51
163.0429 C9H6FNO+ 1 163.0428 0.43
163.0664 C9H8FN2+ 1 163.0666 -1.1
164.0503 C9H7FNO+ 1 164.0506 -1.88
165.0454 C8H6FN2O+ 2 165.0459 -2.94
166.0656 C9H9FNO+ 2 166.0663 -4.12
167.0732 C12H9N+ 1 167.073 1.67
168.0803 C12H10N+ 1 168.0808 -2.68
171.055 C10H7N2O+ 1 171.0553 -1.72
173.0507 C10H6FN2+ 1 173.051 -1.6
174.0568 C7H9FNO3+ 1 174.0561 4.27
175.0429 C10H6FNO+ 1 175.0428 0.84
176.0506 C10H7FNO+ 1 176.0506 -0.28
177.0457 C9H6FN2O+ 1 177.0459 -0.85
177.0587 C10H8FNO+ 1 177.0584 1.55
179.0252 C8H4FN2O2+ 1 179.0251 0.6
180.0808 C13H10N+ 1 180.0808 0.21
182.0599 C12H8NO+ 1 182.06 -0.64
184.04 C11H6NO2+ 2 184.0393 3.68
185.0638 C12H8FN+ 1 185.0635 1.64
186.0716 C12H9FN+ 1 186.0714 1.48
187.0658 C11H8FN2+ 1 187.0666 -4.2
188.0505 C11H7FNO+ 1 188.0506 -0.72
189.0458 C10H6FN2O+ 1 189.0459 -0.2
190.0291 C13H4NO+ 2 190.0287 1.93
190.0525 C13H6N2+ 1 190.0525 -0.02
191.0249 C9H4FN2O2+ 2 191.0251 -1.31
191.0601 C13H7N2+ 1 191.0604 -1.52
192.0681 C13H8N2+ 1 192.0682 -0.46
193.0762 C13H9N2+ 1 193.076 0.83
195.0922 C13H11N2+ 2 195.0917 2.51
198.0713 C13H9FN+ 1 198.0714 -0.45
199.05 C11H7N2O2+ 1 199.0502 -1.2
201.0452 C11H6FN2O+ 2 201.0459 -3.13
201.0815 C12H10FN2+ 1 201.0823 -3.7
203.0608 C14H7N2+ 2 203.0604 2.2
204.0454 C11H7FNO2+ 1 204.0455 -0.44
205.0411 C10H6FN2O2+ 1 205.0408 1.31
205.076 C14H9N2+ 1 205.076 -0.23
209.0701 C13H9N2O+ 1 209.0709 -4.18
212.0875 C14H11FN+ 1 212.087 2.54
213.0454 C12H6FN2O+ 2 213.0459 -2.33
214.0668 C13H9FNO+ 1 214.0663 2.25
215.0612 C12H8FN2O+ 2 215.0615 -1.63
216.0464 C12H7FNO2+ 1 216.0455 4.15
219.0562 C11H8FN2O2+ 2 219.0564 -0.91
221.0706 C14H9N2O+ 1 221.0709 -1.55
223.0667 C14H8FN2+ 1 223.0666 0.47
230.0607 C13H9FNO2+ 2 230.0612 -2.19
231.0567 C12H8FN2O2+ 1 231.0564 1.35
232.0413 C12H7FNO3+ 1 232.0404 3.5
239.0615 C14H8FN2O+ 2 239.0615 -0.12
243.0561 C13H8FN2O2+ 2 243.0564 -1.45
243.0925 C14H12FN2O+ 2 243.0928 -1.42
251.0819 C15H11N2O2+ 2 251.0815 1.74
253.0769 C15H10FN2O+ 2 253.0772 -1.02
257.072 C14H10FN2O2+ 2 257.0721 -0.37
259.0511 C13H8FN2O3+ 2 259.0513 -0.89
270.0558 C15H9FNO3+ 2 270.0561 -0.98
273.0671 C14H10FN2O3+ 2 273.067 0.26
279.0751 C16H11N2O3+ 1 279.0764 -4.72
285.0661 C18H9N2O2+ 2 285.0659 1
287.082 C15H12FN2O3+ 2 287.0826 -2.21
299.0827 C16H12FN2O3+ 2 299.0826 0.18
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
50.0152 64332.5 17
51.023 239245.2 66
53.0386 893760.9 247
54.0338 54327 15
55.0178 112450.7 31
67.0177 40551.5 11
67.0415 66684.6 18
67.0541 113497.8 31
68.0494 132320 36
77.0386 445788.8 123
78.0338 140390.6 38
79.0542 3607581.5 999
80.062 266927.6 73
81.0336 169331.9 46
81.0699 324038.6 89
83.0291 45304.5 12
91.0542 351948.1 97
95.0491 1892938.9 524
101.0385 71593.7 19
104.0493 103662.4 28
105.0335 112160.9 31
105.0448 579327.4 160
107.0292 139988.2 38
107.0492 2056378.5 569
108.0568 119488.4 33
110.0401 65269.2 18
118.065 47973.9 13
119.0494 206088.1 57
121.0448 1822413.5 504
122.0402 252131.8 69
124.0192 108640 30
128.0495 649372.2 179
129.0447 582785.9 161
132.0442 72231.3 20
133.0446 84787.5 23
134.0238 44846.5 12
134.04 367211.2 101
134.0601 86767.2 24
135.0482 301248.5 83
138.035 519630.9 143
140.0497 79830.6 22
146.06 183986.8 50
147.0477 74992.6 20
148.0557 2550751.2 706
149.0401 442584.7 122
149.0511 99432.2 27
149.0632 347432.8 96
150.035 348724.7 96
151.03 168103 46
151.0415 65820 18
152.0146 299862.3 83
152.0505 103799.5 28
154.0649 198352.6 54
155.0601 110102.8 30
156.0445 234191.6 64
160.0553 77120.4 21
161.0511 85410 23
161.0633 50858.9 14
162.0347 146794.8 40
163.03 168455.8 46
163.0429 86063.6 23
163.0664 127679.3 35
164.0503 216058.6 59
165.0454 57737.2 15
166.0656 219222.7 60
167.0732 180563.3 50
168.0803 83907.1 23
171.055 187115.3 51
173.0507 138490.9 38
174.0568 48237.9 13
175.0429 79407.6 21
176.0506 1008443 279
177.0457 209281 57
177.0587 201027.3 55
179.0252 408957.9 113
180.0808 56353.4 15
182.0599 42503.7 11
184.04 83244.5 23
185.0638 106085.2 29
186.0716 99161.2 27
187.0658 48682.2 13
188.0505 159127.7 44
189.0458 238995.1 66
190.0291 66829.3 18
190.0525 168607.7 46
191.0249 183260 50
191.0601 243913.9 67
192.0681 123084 34
193.0762 136140.2 37
195.0922 184489.9 51
198.0713 109871.2 30
199.05 102590.2 28
201.0452 110541.6 30
201.0815 80667.7 22
203.0608 204732.1 56
204.0454 254623.3 70
205.0411 177041.2 49
205.076 106491.2 29
209.0701 190117.1 52
212.0875 309641.6 85
213.0454 102956.5 28
214.0668 61962.1 17
215.0612 107578 29
216.0464 54251.2 15
219.0562 618453 171
221.0706 100135.2 27
223.0667 82351.5 22
230.0607 175685.2 48
231.0567 278840.3 77
232.0413 157066.5 43
239.0615 223961.8 62
243.0561 100147.9 27
243.0925 89561 24
251.0819 191245.5 52
253.0769 170254.8 47
257.072 239916.9 66
259.0511 1324813.8 366
270.0558 128026.3 35
273.0671 96000.9 26
279.0751 203654.4 56
285.0661 193259.8 53
287.082 321674.6 89
299.0827 588251.2 162
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