ACCESSION: MSBNK-Eawag-EQ316702
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3167
CH$NAME: Flumioxazin
CH$NAME: 2-(7-fluoranyl-3-oxidanylidene-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H15FN2O4
CH$EXACT_MASS: 354.10159
CH$SMILES: O=C3\C4=C(/C(=O)N3c2c(F)cc1OCC(=O)N(c1c2)CC#C)CCCC4
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$LINK: KEGG
C11035
CH$LINK: PUBCHEM
CID:92425
CH$LINK: INCHIKEY
FOUWCSDKDDHKQP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
83443
CH$LINK: COMPTOX
DTXSID7032555
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
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 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 9.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 355.1088
MS$FOCUSED_ION: PRECURSOR_M/Z 355.1089
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0a4i-0139000000-93276620179efce4b5e7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0542 C6H7+ 1 79.0542 -0.46
81.0699 C6H9+ 1 81.0699 -0.21
107.0491 C7H7O+ 1 107.0491 -0.01
109.0648 C7H9O+ 1 109.0648 -0.01
121.0447 C8H6F+ 1 121.0448 -1.03
134.06 C8H8NO+ 1 134.06 0.07
135.0439 C8H7O2+ 1 135.0441 -0.78
148.0556 C9H7FN+ 1 148.0557 -0.77
149.0398 C9H6FO+ 1 149.0397 0.61
152.0706 C8H10NO2+ 1 152.0706 -0.16
164.0706 C9H10NO2+ 1 164.0706 -0.27
173.071 C10H9N2O+ 1 173.0709 0.12
176.0506 C10H7FNO+ 1 176.0506 -0.33
177.0584 C10H8FNO+ 1 177.0584 -0.19
189.0456 C10H6FN2O+ 2 189.0459 -1.36
190.0536 C10H7FN2O+ 1 190.0537 -0.38
191.0618 C10H8FN2O+ 1 191.0615 1.48
193.077 C10H10FN2O+ 1 193.0772 -0.71
203.0616 C11H8FN2O+ 1 203.0615 0.21
204.0456 C11H7FNO2+ 1 204.0455 0.38
205.0531 C11H8FNO2+ 2 205.0534 -1.06
219.0565 C11H8FN2O2+ 1 219.0564 0.45
232.0768 C16H10NO+ 2 232.0757 4.7
239.0616 C14H8FN2O+ 1 239.0615 0.26
241.0769 C14H10FN2O+ 2 241.0772 -0.94
244.0765 C14H11FNO2+ 2 244.0768 -1.24
251.0974 C16H12FN2+ 1 251.0979 -1.96
251.1177 C16H15N2O+ 1 251.1179 -0.64
253.0772 C15H10FN2O+ 2 253.0772 0.09
257.0717 C14H10FN2O2+ 2 257.0721 -1.45
257.1084 C15H14FN2O+ 2 257.1085 -0.42
258.0562 C14H9FNO3+ 2 258.0561 0.47
258.0925 C15H13FNO2+ 2 258.0925 -0.01
259.0514 C13H8FN2O3+ 2 259.0513 0.4
260.0718 C14H11FNO3+ 2 260.0717 0.01
265.0976 C16H13N2O2+ 2 265.0972 1.53
267.0925 C16H12FN2O+ 2 267.0928 -1.15
269.0727 C15H10FN2O2+ 1 269.0721 2.48
269.1081 C16H14FN2O+ 2 269.1085 -1.22
270.0925 C16H13FNO2+ 2 270.0925 0.21
271.0875 C15H12FN2O2+ 2 271.0877 -0.71
271.1244 C16H16FN2O+ 1 271.1241 0.93
272.0718 C15H11FNO3+ 2 272.0717 0.15
274.0874 C15H13FNO3+ 2 274.0874 -0.03
279.0765 C16H11N2O3+ 2 279.0764 0.47
279.0928 C17H12FN2O+ 1 279.0928 0.08
279.1126 C17H15N2O2+ 2 279.1128 -0.84
281.0724 C16H10FN2O2+ 1 281.0721 1.24
281.1084 C17H14FN2O+ 1 281.1085 -0.28
283.0878 C16H12FN2O2+ 2 283.0877 0.2
283.1245 C17H16FN2O+ 1 283.1241 1.24
285.0676 C15H10FN2O3+ 1 285.067 2.26
285.0806 C16H12FNO3+ 1 285.0796 3.57
285.1032 C16H14FN2O2+ 2 285.1034 -0.57
286.0872 C16H13FNO3+ 2 286.0874 -0.83
287.0825 C15H12FN2O3+ 2 287.0826 -0.48
295.088 C17H12FN2O2+ 1 295.0877 0.84
297.1032 C17H14FN2O2+ 1 297.1034 -0.51
298.0875 C17H13FNO3+ 1 298.0874 0.41
299.0825 C16H12FN2O3+ 2 299.0826 -0.52
299.1185 C17H16FN2O2+ 1 299.119 -1.88
300.0667 C16H11FNO4+ 2 300.0667 0.16
300.1033 C17H15FNO3+ 1 300.103 0.74
301.0981 C19H13N2O2+ 2 301.0972 3.11
307.1076 C18H15N2O3+ 2 307.1077 -0.22
309.1033 C18H14FN2O2+ 1 309.1034 -0.23
313.0982 C17H14FN2O3+ 1 313.0983 -0.37
316.0857 C16H13FN2O4+ 2 316.0854 0.96
325.098 C18H14FN2O3+ 1 325.0983 -0.91
327.1137 C18H16FN2O3+ 1 327.1139 -0.6
328.0972 C18H15FNO4+ 1 328.098 -2.17
329.0928 C17H14FN2O4+ 1 329.0932 -1.25
335.1023 C19H15N2O4+ 1 335.1026 -0.91
355.1087 C19H16FN2O4+ 1 355.1089 -0.34
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
79.0542 1113776.4 7
81.0699 810762.9 5
107.0491 3911007.8 27
109.0648 320643.1 2
121.0447 310465.8 2
134.06 424115.8 2
135.0439 1143001 7
148.0556 2524800.3 17
149.0398 1390400.7 9
152.0706 269552.1 1
164.0706 849235.1 5
173.071 145563.6 1
176.0506 12052618.2 83
177.0584 1065247.3 7
189.0456 246248.1 1
190.0536 3730911.2 25
191.0618 583172.4 4
193.077 530145.3 3
203.0616 336487.2 2
204.0456 14740716.7 102
205.0531 405564.7 2
219.0565 748591.5 5
232.0768 343765.6 2
239.0616 156509.3 1
241.0769 153167.8 1
244.0765 348031.9 2
251.0974 721286.5 5
251.1177 374830.4 2
253.0772 2525158.6 17
257.0717 435636.1 3
257.1084 343869.4 2
258.0562 255085.6 1
258.0925 1305747 9
259.0514 435777.5 3
260.0718 5412342.5 37
265.0976 148396 1
267.0925 361091.1 2
269.0727 495738 3
269.1081 424949.1 2
270.0925 346331.4 2
271.0875 1432501.3 9
271.1244 339614.5 2
272.0718 1089660.2 7
274.0874 317768.2 2
279.0765 2281910.5 15
279.0928 335221.7 2
279.1126 2603681.4 18
281.0724 784145.8 5
281.1084 3776370.2 26
283.0878 287001.8 1
283.1245 695344.2 4
285.0676 578356.8 4
285.0806 629942.3 4
285.1032 3270665.2 22
286.0872 2334798.9 16
287.0825 5174944.2 35
295.088 159025.6 1
297.1032 3429593 23
298.0875 1392790.2 9
299.0825 16702361.6 115
299.1185 2487559.1 17
300.0667 333106.8 2
300.1033 287407.5 1
301.0981 3300745.4 22
307.1076 9862106.5 68
309.1033 870758.6 6
313.0982 12276030.5 85
316.0857 1232130.9 8
325.098 991163.8 6
327.1137 51143737.1 355
328.0972 636688.8 4
329.0928 410920.4 2
335.1023 775160.3 5
355.1087 143864025.8 999
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