ACCESSION: MSBNK-Eawag-EQ316703
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 45; 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 45 (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$SPLASH: splash10-002b-0492000000-49b95b5bc48666c9c228
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
67.0417 C4H5N+ 1 67.0417 1.04
67.0542 C5H7+ 1 67.0542 -0.1
68.0495 C4H6N+ 1 68.0495 1.09
69.0335 C4H5O+ 1 69.0335 0.42
77.0385 C6H5+ 1 77.0386 -1.12
79.0542 C6H7+ 1 79.0542 -0.34
80.0496 C5H6N+ 1 80.0495 1.55
80.062 C6H8+ 1 80.0621 -0.15
81.0334 C5H5O+ 1 81.0335 -0.63
81.0699 C6H9+ 1 81.0699 -0.21
82.0287 C4H4NO+ 1 82.0287 -0.12
91.0542 C7H7+ 1 91.0542 -0.18
93.0698 C7H9+ 1 93.0699 -0.82
95.049 C6H7O+ 1 95.0491 -1.07
96.0445 C5H6NO+ 1 96.0444 0.73
97.0648 C6H9O+ 1 97.0648 -0.01
105.0335 C7H5O+ 1 105.0335 -0.01
105.0447 C6H5N2+ 1 105.0447 -0.52
107.0491 C7H7O+ 1 107.0491 -0.2
108.0569 C7H8O+ 1 108.057 -0.24
109.0649 C7H9O+ 1 109.0648 1.18
115.0543 C9H7+ 1 115.0542 0.9
121.0447 C8H6F+ 1 121.0448 -0.62
124.0558 C7H7FN+ 1 124.0557 0.37
127.0551 C7H8FO+ 1 127.0554 -2.28
128.0492 C9H6N+ 1 128.0495 -2.23
129.0449 C8H5N2+ 1 129.0447 1.67
130.065 C9H8N+ 1 130.0651 -0.66
132.0445 C8H6NO+ 1 132.0444 1.21
134.04 C8H5FN+ 1 134.0401 -0.63
134.06 C8H8NO+ 1 134.06 -0.6
135.0439 C8H7O2+ 1 135.0441 -1.3
135.0482 C8H6FN+ 1 135.0479 2.08
136.0318 C8H5FO+ 1 136.0319 -0.91
138.0349 C7H5FNO+ 1 138.035 -0.57
140.0139 C6H3FNO2+ 1 140.0142 -2.09
144.044 C9H6NO+ 1 144.0444 -2.57
145.0758 C9H9N2+ 1 145.076 -1.76
146.0603 C9H8NO+ 1 146.06 1.78
148.0556 C9H7FN+ 1 148.0557 -0.5
149.0397 C9H6FO+ 1 149.0397 -0.13
149.0636 C9H8FN+ 1 149.0635 0.28
150.0349 C8H5FNO+ 1 150.035 -0.79
151.0298 C7H4FN2O+ 2 151.0302 -3.09
152.014 C7H3FNO2+ 1 152.0142 -1.2
152.0505 C8H7FNO+ 1 152.0506 -0.52
152.0705 C8H10NO2+ 1 152.0706 -0.62
155.06 C10H7N2+ 1 155.0604 -2.35
156.0444 C10H6NO+ 1 156.0444 0
161.0511 C9H6FN2+ 1 161.051 1.04
162.0351 C9H5FNO+ 1 162.035 0.69
162.0588 C9H7FN2+ 1 162.0588 -0.17
163.03 C8H4FN2O+ 1 163.0302 -1.58
163.0428 C9H6FNO+ 1 163.0428 -0.14
163.0665 C9H8FN2+ 1 163.0666 -0.69
164.0506 C9H7FNO+ 1 164.0506 0.01
164.0707 C9H10NO2+ 1 164.0706 0.27
165.046 C8H6FN2O+ 1 165.0459 0.5
166.0297 C8H5FNO2+ 1 166.0299 -1.4
166.0661 C9H9FNO+ 1 166.0663 -0.77
167.0735 C12H9N+ 2 167.073 3.41
171.055 C10H7N2O+ 1 171.0553 -1.63
172.0559 C11H7FN+ 1 172.0557 1.2
173.0508 C10H6FN2+ 1 173.051 -0.77
173.0708 C10H9N2O+ 1 173.0709 -0.92
174.055 C10H8NO2+ 1 174.055 0.03
175.0431 C10H6FNO+ 1 175.0428 1.69
175.0666 C10H8FN2+ 1 175.0666 0.04
176.0505 C10H7FNO+ 1 176.0506 -0.39
177.0467 C9H6FN2O+ 1 177.0459 4.87
177.0583 C10H8FNO+ 1 177.0584 -0.64
178.03 C9H5FNO2+ 1 178.0299 0.83
179.0251 C8H4FN2O2+ 1 179.0251 -0.18
179.0614 C9H8FN2O+ 1 179.0615 -0.43
180.0455 C9H7FNO2+ 1 180.0455 -0.07
180.0806 C13H10N+ 1 180.0808 -1.09
181.0757 C12H9N2+ 1 181.076 -1.68
182.0605 C12H8NO+ 2 182.06 2.74
184.0754 C12H10NO+ 1 184.0757 -1.69
188.0509 C11H7FNO+ 1 188.0506 1.66
189.0458 C10H6FN2O+ 1 189.0459 -0.52
190.0537 C10H7FN2O+ 1 190.0537 -0.07
191.0614 C10H8FN2O+ 1 191.0615 -0.88
192.0689 C10H9FN2O+ 2 192.0693 -2.3
193.0404 C9H6FN2O2+ 2 193.0408 -1.82
193.0769 C10H10FN2O+ 2 193.0772 -1.18
194.0609 C10H9FNO2+ 2 194.0612 -1.56
194.0969 C14H12N+ 2 194.0964 2.24
195.0914 C13H11N2+ 1 195.0917 -1.2
196.0758 C13H10NO+ 1 196.0757 0.56
198.0711 C13H9FN+ 1 198.0714 -1.13
199.0498 C11H7N2O2+ 1 199.0502 -2.08
201.0461 C11H6FN2O+ 1 201.0459 1.01
201.0662 C11H9N2O2+ 2 201.0659 1.62
202.1028 C13H13FN+ 1 202.1027 0.57
203.0615 C11H8FN2O+ 1 203.0615 -0.04
204.0456 C11H7FNO2+ 1 204.0455 0.57
204.082 C12H11FNO+ 1 204.0819 0.25
205.0412 C10H6FN2O2+ 1 205.0408 1.89
205.0533 C11H8FNO2+ 1 205.0534 -0.04
206.0965 C15H12N+ 1 206.0964 0.51
208.0999 C14H12N2+ 2 208.0995 1.92
209.0707 C13H9N2O+ 1 209.0709 -1.14
209.1074 C14H13N2+ 1 209.1073 0.36
210.059 C13H7FN2+ 1 210.0588 0.82
210.0713 C14H9FN+ 1 210.0714 -0.35
210.091 C14H12NO+ 1 210.0913 -1.57
211.0672 C13H8FN2+ 1 211.0666 2.64
212.0865 C14H11FN+ 1 212.087 -2.61
213.0827 C13H10FN2+ 1 213.0823 1.96
214.0662 C13H9FNO+ 1 214.0663 -0.32
215.0615 C12H8FN2O+ 1 215.0615 0.1
216.0455 C12H7FNO2+ 2 216.0455 -0.29
216.0693 C12H9FN2O+ 1 216.0693 -0.1
216.0817 C13H11FNO+ 2 216.0819 -1.01
217.0408 C11H6FN2O2+ 1 217.0408 0.27
218.0482 C11H7FN2O2+ 2 218.0486 -1.87
218.0837 C15H10N2+ 1 218.0838 -0.78
218.0977 C13H13FNO+ 1 218.0976 0.65
219.0565 C11H8FN2O2+ 1 219.0564 0.4
219.0919 C15H11N2+ 2 219.0917 1.21
220.076 C15H10NO+ 2 220.0757 1.41
221.0718 C14H9N2O+ 2 221.0709 3.71
221.1078 C15H13N2+ 2 221.1073 1.92
222.0791 C14H10N2O+ 2 222.0788 1.42
223.0665 C14H8FN2+ 1 223.0666 -0.46
223.0866 C14H11N2O+ 1 223.0866 0.09
223.1229 C15H15N2+ 1 223.123 -0.25
224.0713 C11H11FNO3+ 2 224.0717 -1.91
224.1069 C15H14NO+ 1 224.107 -0.45
225.0828 C14H10FN2+ 1 225.0823 2.21
226.0534 C13H7FN2O+ 2 226.0537 -1.47
226.0662 C14H9FNO+ 2 226.0663 -0.44
226.1027 C15H13FN+ 1 226.1027 0.29
227.0612 C13H8FN2O+ 2 227.0615 -1.31
228.0695 C13H9FN2O+ 1 228.0693 0.82
228.0815 C14H11FNO+ 2 228.0819 -1.88
229.0767 C13H10FN2O+ 2 229.0772 -2.04
229.1138 C14H14FN2+ 1 229.1136 0.99
230.0609 C13H9FNO2+ 2 230.0612 -1.23
230.0973 C14H13FNO+ 2 230.0976 -1.25
231.0569 C12H8FN2O2+ 1 231.0564 2.02
232.0402 C12H7FNO3+ 2 232.0404 -1.02
232.0767 C16H10NO+ 2 232.0757 4.22
233.0711 C15H9N2O+ 2 233.0709 0.86
233.1075 C16H13N2+ 2 233.1073 0.71
234.0906 C16H12NO+ 1 234.0913 -2.99
235.0871 C15H11N2O+ 2 235.0866 2.21
236.0729 C12H11FNO3+ 1 236.0717 4.71
236.0948 C15H12N2O+ 2 236.0944 1.76
237.0659 C14H9N2O2+ 2 237.0659 0.28
237.1024 C15H13N2O+ 2 237.1022 0.76
238.0867 C15H12NO2+ 2 238.0863 1.74
239.0616 C14H8FN2O+ 1 239.0615 0.55
239.0971 C15H12FN2+ 1 239.0979 -3.36
240.0693 C14H9FN2O+ 2 240.0693 -0.26
240.0821 C15H11FNO+ 1 240.0819 0.55
241.0772 C14H10FN2O+ 2 241.0772 0.22
241.0895 C15H12FNO+ 2 241.0897 -1.14
242.0614 C14H9FNO2+ 1 242.0612 0.94
243.0566 C13H8FN2O2+ 1 243.0564 0.9
243.0925 C14H12FN2O+ 2 243.0928 -1.47
244.0767 C14H11FNO2+ 2 244.0768 -0.71
246.0561 C13H9FNO3+ 2 246.0561 0.01
246.0924 C14H13FNO2+ 2 246.0925 -0.22
249.0657 C15H9N2O2+ 1 249.0659 -0.5
249.0821 C16H10FN2+ 1 249.0823 -0.73
249.1021 C16H13N2O+ 1 249.1022 -0.6
250.0504 C15H8NO3+ 2 250.0499 1.96
250.0732 C15H10N2O2+ 1 250.0737 -2.08
251.0615 C15H8FN2O+ 2 251.0615 0.05
251.0817 C15H11N2O2+ 2 251.0815 0.62
251.0974 C16H12FN2+ 1 251.0979 -1.88
251.1176 C16H15N2O+ 1 251.1179 -0.95
252.0684 C15H9FN2O+ 2 252.0693 -3.58
252.1021 C16H14NO2+ 2 252.1019 0.69
253.0772 C15H10FN2O+ 2 253.0772 0.01
254.0836 C18H10N2+ 1 254.0838 -0.98
254.0975 C16H13FNO+ 2 254.0976 -0.27
255.0559 C14H8FN2O2+ 2 255.0564 -1.97
255.0932 C15H12FN2O+ 1 255.0928 1.34
256.0642 C14H9FN2O2+ 2 256.0643 -0.38
256.0769 C15H11FNO2+ 2 256.0768 0.18
257.0721 C14H10FN2O2+ 2 257.0721 -0.01
257.1083 C15H14FN2O+ 2 257.1085 -0.54
258.0563 C14H9FNO3+ 1 258.0561 0.71
258.0924 C15H13FNO2+ 2 258.0925 -0.13
259.0513 C13H8FN2O3+ 2 259.0513 -0.14
260.0718 C14H11FNO3+ 2 260.0717 0.01
261.1026 C17H13N2O+ 2 261.1022 1.34
264.0891 C16H12N2O2+ 1 264.0893 -0.87
265.0614 C12H10FN2O4+ 2 265.0619 -1.78
265.077 C16H10FN2O+ 2 265.0772 -0.48
265.097 C16H13N2O2+ 2 265.0972 -0.58
266.0851 C16H11FN2O+ 2 266.085 0.55
267.0564 C15H8FN2O2+ 2 267.0564 -0.12
267.0928 C16H12FN2O+ 2 267.0928 -0.03
269.0719 C15H10FN2O2+ 2 269.0721 -0.57
269.1089 C16H14FN2O+ 1 269.1085 1.42
270.0563 C15H9FNO3+ 2 270.0561 0.67
270.0919 C16H13FNO2+ 2 270.0925 -2.01
271.0515 C14H8FN2O3+ 2 271.0513 0.49
271.0876 C15H12FN2O2+ 2 271.0877 -0.34
271.1243 C16H16FN2O+ 1 271.1241 0.86
272.0714 C15H11FNO3+ 2 272.0717 -1.21
273.0672 C14H10FN2O3+ 2 273.067 0.6
274.0874 C15H13FNO3+ 2 274.0874 -0.1
275.0826 C14H12FN2O3+ 2 275.0826 -0.21
279.0766 C16H11N2O3+ 2 279.0764 0.61
279.0925 C17H12FN2O+ 1 279.0928 -1.25
279.1123 C17H15N2O2+ 1 279.1128 -1.99
280.0983 C14H15FNO4+ 1 280.098 1.17
281.0724 C16H10FN2O2+ 1 281.0721 1.27
281.1083 C17H14FN2O+ 1 281.1085 -0.45
282.092 C17H13FNO2+ 1 282.0925 -1.61
283.1241 C17H16FN2O+ 1 283.1241 -0.03
285.0669 C15H10FN2O3+ 2 285.067 -0.37
285.0798 C16H12FNO3+ 2 285.0796 0.9
285.1035 C16H14FN2O2+ 2 285.1034 0.24
286.0875 C16H13FNO3+ 2 286.0874 0.36
287.0825 C15H12FN2O3+ 2 287.0826 -0.51
295.0872 C17H12FN2O2+ 1 295.0877 -1.77
297.0678 C16H10FN2O3+ 1 297.067 2.77
297.1031 C17H14FN2O2+ 1 297.1034 -0.85
298.0877 C17H13FNO3+ 1 298.0874 1.08
299.0825 C16H12FN2O3+ 2 299.0826 -0.59
300.0663 C16H11FNO4+ 2 300.0667 -1.31
300.1037 C17H15FNO3+ 1 300.103 2.24
301.0981 C19H13N2O2+ 2 301.0972 3.21
307.1076 C18H15N2O3+ 2 307.1077 -0.52
309.1032 C18H14FN2O2+ 1 309.1034 -0.75
313.0981 C17H14FN2O3+ 1 313.0983 -0.47
316.0853 C16H13FN2O4+ 2 316.0854 -0.34
325.0984 C18H14FN2O3+ 1 325.0983 0.19
327.0778 C17H12FN2O4+ 1 327.0776 0.85
327.1137 C18H16FN2O3+ 1 327.1139 -0.69
328.0975 C18H15FNO4+ 1 328.098 -1.44
335.1015 C19H15N2O4+ 1 335.1026 -3.29
353.0925 C19H14FN2O4+ 1 353.0932 -2.07
355.1088 C19H16FN2O4+ 1 355.1089 -0.29
PK$NUM_PEAK: 240
PK$PEAK: m/z int. rel.int.
67.0417 106586.4 2
67.0542 334366 8
68.0495 336686.4 8
69.0335 71707 1
77.0385 647548.8 15
79.0542 6187520.7 148
80.0496 101132.7 2
80.062 314993.7 7
81.0334 698496.1 16
81.0699 2460188.4 58
82.0287 111645.8 2
91.0542 408684.1 9
93.0698 97069.5 2
95.049 955746.1 22
96.0445 90760.9 2
97.0648 338439.3 8
105.0335 126785.6 3
105.0447 423378.8 10
107.0491 14326947.4 343
108.0569 343597.4 8
109.0649 547003 13
115.0543 59707.2 1
121.0447 3247361.1 77
124.0558 80256.5 1
127.0551 116027.4 2
128.0492 438892.5 10
129.0449 136284.2 3
130.065 65701.8 1
132.0445 103134.5 2
134.04 425720.1 10
134.06 875042.8 20
135.0439 3215861.5 77
135.0482 190655.4 4
136.0318 63236.4 1
138.0349 133443.7 3
140.0139 58842.3 1
144.044 69433.3 1
145.0758 83741.5 2
146.0603 576238.8 13
148.0556 9703749 232
149.0397 5695684.5 136
149.0636 505908.3 12
150.0349 998597.3 23
151.0298 76857 1
152.014 128300.7 3
152.0505 86606.7 2
152.0705 145216 3
155.06 123508.8 2
156.0444 460124.6 11
161.0511 152605.1 3
162.0351 520057.3 12
162.0588 147661 3
163.03 85387.4 2
163.0428 304138 7
163.0665 364256.5 8
164.0506 493189.7 11
164.0707 424631 10
165.046 375608.9 9
166.0297 127565.4 3
166.0661 642988.5 15
167.0735 76227.8 1
171.055 413991.1 9
172.0559 61258.8 1
173.0508 94963.6 2
173.0708 94783.9 2
174.055 250138.9 5
175.0431 135645 3
175.0666 91446.7 2
176.0505 17604746 421
177.0467 449075.7 10
177.0583 2784611.4 66
178.03 153953.3 3
179.0251 291647.5 6
179.0614 179125.3 4
180.0455 91992.2 2
180.0806 85597.6 2
181.0757 89068 2
182.0605 77763.4 1
184.0754 144934.4 3
188.0509 258114.8 6
189.0458 942953.6 22
190.0537 4287628.9 102
191.0614 1109396.3 26
192.0689 138488.9 3
193.0404 122383.1 2
193.0769 366854.4 8
194.0609 88784.7 2
194.0969 80038.2 1
195.0914 288924.9 6
196.0758 82953.3 1
198.0711 379982.1 9
199.0498 112393 2
201.0461 488150.5 11
201.0662 97642.7 2
202.1028 257157.4 6
203.0615 986427.5 23
204.0456 6905724.6 165
204.082 924262.6 22
205.0412 623648.7 14
205.0533 336896.6 8
206.0965 97392.9 2
208.0999 81048.9 1
209.0707 110593.3 2
209.1074 119805.4 2
210.059 120068.5 2
210.0713 71915.3 1
210.091 121755.9 2
211.0672 68517.6 1
212.0865 567208.5 13
213.0827 72135.1 1
214.0662 135944.4 3
215.0615 663260.4 15
216.0455 121409.2 2
216.0693 840247.8 20
216.0817 348865.9 8
217.0408 91515.4 2
218.0482 78624.5 1
218.0837 75101 1
218.0977 63256.6 1
219.0565 2427116.3 58
219.0919 133143.6 3
220.076 100294.2 2
221.0718 129384.1 3
221.1078 100557.5 2
222.0791 69258.9 1
223.0665 1100219.2 26
223.0866 850532.9 20
223.1229 150953.4 3
224.0713 140683.4 3
224.1069 106217.3 2
225.0828 77234.2 1
226.0534 323440.2 7
226.0662 245557.2 5
226.1027 434647.5 10
227.0612 128867.8 3
228.0695 113120.1 2
228.0815 112982.2 2
229.0767 838920.5 20
229.1138 264845.8 6
230.0609 848776.2 20
230.0973 357448.3 8
231.0569 531986.3 12
232.0402 1658586 39
232.0767 926399.3 22
233.0711 97611.7 2
233.1075 273340.7 6
234.0906 108740.4 2
235.0871 126071.6 3
236.0729 292301.9 7
236.0948 150086.6 3
237.0659 360187.9 8
237.1024 958477 22
238.0867 337398.5 8
239.0616 972600.3 23
239.0971 107482.4 2
240.0693 1063311.4 25
240.0821 341767.6 8
241.0772 1018082.9 24
241.0895 250254.5 5
242.0614 135660.5 3
243.0566 644538.7 15
243.0925 535300.3 12
244.0767 1359625.6 32
246.0561 78975.8 1
246.0924 155388.2 3
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//
