ACCESSION: MSBNK-Eawag-EQ00316703
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 45%; 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 45 % (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-1694000000-7cde5906eee6f105ba52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0387 C4H5+ 1 53.0386 1.4
55.0178 C3H3O+ 1 55.0178 -0.98
68.0495 C4H6N+ 1 68.0495 0.82
77.0388 C6H5+ 1 77.0386 3.07
79.0542 C6H7+ 1 79.0542 -0.09
81.0334 C5H5O+ 1 81.0335 -0.74
81.0699 C6H9+ 1 81.0699 0.29
95.0492 C6H7O+ 1 95.0491 0.15
107.0491 C7H7O+ 1 107.0491 0.03
108.0572 C7H8O+ 1 108.057 1.78
121.0448 C8H6F+ 1 121.0448 -0.03
128.0495 C9H6N+ 1 128.0495 0.02
134.06 C8H8NO+ 1 134.06 -0.27
135.0438 C8H7O2+ 1 135.0441 -2.01
148.0556 C9H7FN+ 1 148.0557 -0.4
149.0397 C9H6FO+ 1 149.0397 0.18
149.0637 C9H8FN+ 1 149.0635 1.37
150.0348 C8H5FNO+ 1 150.035 -1
162.035 C9H5FNO+ 1 162.035 0.33
166.0661 C9H9FNO+ 1 166.0663 -0.99
174.0555 C7H9FNO3+ 2 174.0561 -3.71
176.0506 C10H7FNO+ 1 176.0506 -0.1
177.0454 C9H6FN2O+ 2 177.0459 -2.4
177.0585 C10H8FNO+ 1 177.0584 0.34
189.0457 C10H6FN2O+ 2 189.0459 -1.09
190.0536 C10H7FN2O+ 1 190.0537 -0.34
191.061 C13H7N2+ 2 191.0604 3.51
204.0456 C11H7FNO2+ 1 204.0455 0.23
219.0568 C11H8FN2O2+ 1 219.0564 1.67
223.0664 C14H8FN2+ 1 223.0666 -0.96
223.0862 C14H11N2O+ 1 223.0866 -1.7
229.0774 C13H10FN2O+ 1 229.0772 1.09
230.0614 C13H9FNO2+ 1 230.0612 0.8
232.0403 C12H7FNO3+ 2 232.0404 -0.51
237.1018 C15H13N2O+ 1 237.1022 -1.72
239.0613 C14H8FN2O+ 2 239.0615 -0.76
253.0772 C15H10FN2O+ 2 253.0772 0.24
255.093 C15H12FN2O+ 1 255.0928 0.63
257.0721 C14H10FN2O2+ 2 257.0721 0.1
258.0561 C14H9FNO3+ 2 258.0561 0.2
258.0924 C15H13FNO2+ 2 258.0925 -0.43
259.0514 C13H8FN2O3+ 2 259.0513 0.05
260.0719 C14H11FNO3+ 2 260.0717 0.58
266.0842 C16H11FN2O+ 2 266.085 -2.84
267.0923 C16H12FN2O+ 2 267.0928 -1.95
269.0716 C15H10FN2O2+ 2 269.0721 -1.65
270.0552 C15H9FNO3+ 2 270.0561 -3.47
271.0522 C14H8FN2O3+ 1 271.0513 3.27
271.0876 C15H12FN2O2+ 2 271.0877 -0.48
274.0874 C15H13FNO3+ 2 274.0874 0.09
279.0764 C16H11N2O3+ 2 279.0764 -0.01
279.1124 C17H15N2O2+ 1 279.1128 -1.57
285.1042 C16H14FN2O2+ 1 285.1034 2.85
286.0874 C19H12NO2+ 2 286.0863 3.83
287.0826 C15H12FN2O3+ 2 287.0826 -0.09
297.1031 C17H14FN2O2+ 1 297.1034 -0.9
299.0827 C16H12FN2O3+ 2 299.0826 0.18
301.0981 C16H14FN2O3+ 2 301.0983 -0.8
307.1076 C18H15N2O3+ 2 307.1077 -0.33
313.0982 C17H14FN2O3+ 1 313.0983 -0.33
316.0857 C16H13FN2O4+ 2 316.0854 1.05
327.0769 C17H12FN2O4+ 1 327.0776 -2.07
327.1141 C18H16FN2O3+ 1 327.1139 0.33
355.1088 C19H16FN2O4+ 1 355.1089 -0.31
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
53.0387 132948 21
55.0178 174847.2 27
68.0495 76557.1 12
77.0388 116915.6 18
79.0542 1312424.5 208
81.0334 202078.4 32
81.0699 468135 74
95.0492 229378.9 36
107.0491 2799991.5 445
108.0572 124825.8 19
121.0448 644829.1 102
128.0495 97180.4 15
134.06 183096.4 29
135.0438 578873.3 92
148.0556 1599855.1 254
149.0397 1040120.6 165
149.0637 97582.2 15
150.0348 126531.4 20
162.035 91691 14
166.0661 147762.6 23
174.0555 68831.6 10
176.0506 3104378.8 493
177.0454 88723.4 14
177.0585 502143.5 79
189.0457 115196.5 18
190.0536 646368.4 102
191.061 261876.7 41
204.0456 1221723.8 194
219.0568 366987.6 58
223.0664 143816.2 22
223.0862 78970.1 12
229.0774 118201.9 18
230.0614 131006.9 20
232.0403 288479.2 45
237.1018 130488.4 20
239.0613 154303.5 24
253.0772 600156.1 95
255.093 84643 13
257.0721 484813.8 77
258.0561 115169.9 18
258.0924 381018.6 60
259.0514 711912.4 113
260.0719 785762.5 124
266.0842 207640.4 33
267.0923 236437.9 37
269.0716 236142.4 37
270.0552 72873.7 11
271.0522 183030 29
271.0876 465133.5 73
274.0874 273225.3 43
279.0764 985892 156
279.1124 223898.3 35
285.1042 573752.9 91
286.0874 320008.8 50
287.0826 1529914.1 243
297.1031 246309.3 39
299.0827 6283039 999
301.0981 354354 56
307.1076 563914.4 89
313.0982 1373850.5 218
316.0857 414370.2 65
327.0769 961337.9 152
327.1141 2728902.2 433
355.1088 1859096.4 295
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