ACCESSION: MSBNK-Eawag-EQ316704
RECORD_TITLE: Flumioxazin; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-054k-1790000000-717403caa055caeacff6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.44
53.0388 C4H5+ 1 53.0386 4.78
55.018 C3H3O+ 1 55.0178 3.07
65.0386 C5H5+ 1 65.0386 -0.1
67.0417 C4H5N+ 1 67.0417 1.04
67.0542 C5H7+ 1 67.0542 0.2
68.0257 C4H4O+ 1 68.0257 0.94
68.0496 C4H6N+ 1 68.0495 1.24
75.0229 C6H3+ 1 75.0229 -0.75
77.0385 C6H5+ 1 77.0386 -0.6
78.0338 C5H4N+ 1 78.0338 0.19
79.0542 C6H7+ 1 79.0542 -0.34
80.0494 C5H6N+ 1 80.0495 -1.32
80.062 C6H8+ 1 80.0621 -0.65
81.0335 C5H5O+ 1 81.0335 -0.39
81.0699 C6H9+ 1 81.0699 -0.21
91.0542 C7H7+ 1 91.0542 -0.62
93.0698 C7H9+ 1 93.0699 -0.72
95.0491 C6H7O+ 1 95.0491 -0.43
97.0648 C6H9O+ 1 97.0648 -0.12
99.0602 C6H8F+ 1 99.0605 -2.47
101.0385 C8H5+ 1 101.0386 -1.05
103.0543 C8H7+ 1 103.0542 1.1
104.0494 C7H6N+ 1 104.0495 -0.92
105.0335 C7H5O+ 1 105.0335 0.27
105.0447 C6H5N2+ 1 105.0447 -0.42
106.0289 C6H4NO+ 1 106.0287 1.32
106.065 C7H8N+ 1 106.0651 -1.56
107.0491 C7H7O+ 1 107.0491 -0.11
108.0569 C7H8O+ 1 108.057 -0.34
109.0647 C7H9O+ 1 109.0648 -0.47
116.0495 C8H6N+ 1 116.0495 0.64
117.0573 C8H7N+ 1 117.0573 -0.18
118.0651 C8H8N+ 1 118.0651 -0.47
119.049 C8H7O+ 1 119.0491 -0.77
120.0371 C8H5F+ 1 120.037 0.83
121.0448 C8H6F+ 1 121.0448 -0.37
122.0399 C7H5FN+ 1 122.0401 -1.01
124.0194 C6H3FNO+ 1 124.0193 0.58
126.0347 C6H5FNO+ 1 126.035 -2.37
127.0554 C7H8FO+ 1 127.0554 0.32
128.0494 C9H6N+ 1 128.0495 -0.51
129.0446 C8H5N2+ 1 129.0447 -0.66
130.0651 C9H8N+ 1 130.0651 -0.12
132.0442 C8H6NO+ 1 132.0444 -1.67
133.0447 C9H6F+ 1 133.0448 -0.64
134.04 C8H5FN+ 1 134.0401 -0.48
134.06 C8H8NO+ 1 134.06 -0.23
135.0435 C8H7O2+ 1 135.0441 -3.82
136.0558 C8H7FN+ 1 136.0557 0.56
138.0349 C7H5FNO+ 1 138.035 -0.21
140.0141 C6H3FNO2+ 1 140.0142 -1.09
141.0697 C11H9+ 1 141.0699 -1.18
143.0604 C9H7N2+ 1 143.0604 0.25
145.0759 C9H9N2+ 1 145.076 -0.58
146.0402 C9H5FN+ 1 146.0401 0.86
146.0599 C9H8NO+ 1 146.06 -0.82
147.048 C9H6FN+ 1 147.0479 1.16
148.0556 C9H7FN+ 1 148.0557 -0.5
149.0397 C9H6FO+ 1 149.0397 -0.33
149.0508 C8H6FN2+ 1 149.051 -0.69
149.0635 C9H8FN+ 1 149.0635 -0.13
150.0349 C8H5FNO+ 1 150.035 -0.32
151.0302 C7H4FN2O+ 1 151.0302 0.08
151.0427 C8H6FNO+ 1 151.0428 -0.68
152.0141 C7H3FNO2+ 1 152.0142 -0.74
152.0503 C8H7FNO+ 1 152.0506 -2.03
154.0293 C7H5FNO2+ 2 154.0299 -3.66
154.0649 C11H8N+ 1 154.0651 -1.27
155.0601 C10H7N2+ 1 155.0604 -2.03
156.0442 C10H6NO+ 1 156.0444 -1.28
156.0809 C11H10N+ 1 156.0808 0.73
157.0522 C10H7NO+ 1 157.0522 -0.1
158.0403 C10H5FN+ 1 158.0401 1.56
160.0433 C9H5FN2+ 1 160.0431 0.89
160.0557 C10H7FN+ 1 160.0557 -0.34
161.0507 C9H6FN2+ 1 161.051 -1.57
161.0638 C10H8FN+ 1 161.0635 1.56
162.035 C9H5FNO+ 1 162.035 -0.11
162.0586 C9H7FN2+ 1 162.0588 -0.91
162.071 C10H9FN+ 1 162.0714 -1.94
163.0303 C8H4FN2O+ 1 163.0302 0.26
163.0426 C9H6FNO+ 1 163.0428 -1.43
163.0666 C9H8FN2+ 1 163.0666 0.04
164.0505 C9H7FNO+ 1 164.0506 -0.84
164.0705 C9H10NO2+ 1 164.0706 -0.4
165.0459 C8H6FN2O+ 1 165.0459 0.44
165.07 C13H9+ 1 165.0699 0.99
166.0299 C8H5FNO2+ 1 166.0299 0.04
166.0659 C9H9FNO+ 2 166.0663 -2.46
167.0729 C12H9N+ 1 167.073 -0.36
168.081 C12H10N+ 1 168.0808 1.1
169.0758 C11H9N2+ 1 169.076 -1.21
170.0597 C11H8NO+ 1 170.06 -2
171.0551 C10H7N2O+ 1 171.0553 -0.81
172.0391 C10H6NO2+ 1 172.0393 -1.48
172.0561 C11H7FN+ 1 172.0557 2.3
173.0512 C10H6FN2+ 1 173.051 1.54
173.0634 C11H8FN+ 1 173.0635 -0.69
173.0705 C10H9N2O+ 1 173.0709 -2.31
174.0346 C10H5FNO+ 2 174.035 -2.12
174.0549 C10H8NO2+ 1 174.055 -0.26
174.0711 C11H9FN+ 1 174.0714 -1.29
175.0427 C10H6FNO+ 1 175.0428 -0.36
175.0667 C10H8FN2+ 1 175.0666 0.33
176.0505 C10H7FNO+ 1 176.0506 -0.56
177.0461 C9H6FN2O+ 1 177.0459 1.48
177.0583 C10H8FNO+ 1 177.0584 -0.98
178.0297 C9H5FNO2+ 1 178.0299 -1.25
178.0533 C9H7FN2O+ 2 178.0537 -2.37
178.0659 C13H8N+ 2 178.0651 4.24
179.0251 C8H4FN2O2+ 1 179.0251 -0.23
179.0613 C9H8FN2O+ 1 179.0615 -1.1
180.0453 C9H7FNO2+ 2 180.0455 -1.46
180.0683 C12H8N2+ 1 180.0682 0.78
180.0806 C13H10N+ 1 180.0808 -0.75
181.0758 C12H9N2+ 1 181.076 -1.02
181.0887 C13H11N+ 1 181.0886 0.66
182.0595 C12H8NO+ 1 182.06 -2.8
182.083 C12H10N2+ 2 182.0838 -4.78
182.0965 C13H12N+ 1 182.0964 0.24
183.0552 C11H7N2O+ 1 183.0553 -0.71
183.0677 C12H9NO+ 1 183.0679 -0.96
184.0392 C11H6NO2+ 1 184.0393 -0.84
184.0557 C12H7FN+ 1 184.0557 -0.08
184.0755 C12H10NO+ 1 184.0757 -0.82
185.0631 C12H8FN+ 1 185.0635 -2.1
185.0708 C11H9N2O+ 1 185.0709 -0.64
186.0586 C11H7FN2+ 1 186.0588 -1.12
186.0712 C12H9FN+ 1 186.0714 -0.56
187.0664 C11H8FN2+ 1 187.0666 -0.98
188.0508 C11H7FNO+ 1 188.0506 0.75
188.0869 C12H11FN+ 1 188.087 -0.34
189.0459 C10H6FN2O+ 1 189.0459 0.38
189.0588 C11H8FNO+ 1 189.0584 2.04
190.0537 C10H7FN2O+ 1 190.0537 0.04
191.025 C9H4FN2O2+ 1 191.0251 -0.69
191.0613 C10H8FN2O+ 1 191.0615 -0.98
192.069 C10H9FN2O+ 2 192.0693 -1.78
192.0804 C14H10N+ 1 192.0808 -1.8
193.0409 C9H6FN2O2+ 1 193.0408 0.35
193.0767 C10H10FN2O+ 2 193.0772 -2.68
194.0612 C10H9FNO2+ 1 194.0612 -0.02
194.0841 C13H10N2+ 2 194.0838 1.55
194.097 C14H12N+ 2 194.0964 3.01
195.0549 C12H7N2O+ 1 195.0553 -2.1
195.0917 C13H11N2+ 1 195.0917 0.18
196.0757 C13H10NO+ 1 196.0757 0.3
197.0711 C12H9N2O+ 1 197.0709 0.61
198.0715 C13H9FN+ 1 198.0714 0.74
199.0502 C11H7N2O2+ 1 199.0502 0.03
199.0663 C12H8FN2+ 1 199.0666 -1.32
200.0744 C12H9FN2+ 1 200.0744 -0.39
200.0868 C13H11FN+ 1 200.087 -0.77
201.0461 C11H6FN2O+ 1 201.0459 1.16
201.058 C12H8FNO+ 2 201.0584 -2.21
201.0662 C11H9N2O2+ 2 201.0659 1.77
201.0825 C12H10FN2+ 1 201.0823 1.08
202.0536 C11H7FN2O+ 1 202.0537 -0.66
202.0662 C12H9FNO+ 1 202.0663 -0.29
202.1025 C13H13FN+ 1 202.1027 -0.76
203.0376 C11H6FNO2+ 2 203.0377 -0.68
203.0614 C11H8FN2O+ 1 203.0615 -0.48
203.0736 C15H9N+ 2 203.073 2.95
204.0456 C11H7FNO2+ 1 204.0455 0.38
204.0818 C12H11FNO+ 1 204.0819 -0.58
205.0408 C10H6FN2O2+ 1 205.0408 0.09
205.0537 C11H8FNO2+ 1 205.0534 1.47
205.0766 C14H9N2+ 2 205.076 2.76
206.0846 C14H10N2+ 2 206.0838 3.64
206.0962 C15H12N+ 1 206.0964 -1.19
207.0915 C14H11N2+ 1 207.0917 -0.65
208.0635 C13H8N2O+ 2 208.0631 1.66
208.0998 C14H12N2+ 2 208.0995 1.25
209.0711 C13H9N2O+ 2 209.0709 0.72
209.1074 C14H13N2+ 2 209.1073 0.55
210.0591 C13H7FN2+ 1 210.0588 1.58
210.0914 C14H12NO+ 1 210.0913 0.05
211.0666 C13H8FN2+ 1 211.0666 0.08
211.0785 C14H10FN+ 1 211.0792 -3.07
212.0506 C13H7FNO+ 1 212.0506 -0.13
212.087 C14H11FN+ 1 212.087 -0.07
213.046 C12H6FN2O+ 1 213.0459 0.48
213.0576 C16H7N+ 2 213.0573 1.22
213.0825 C13H10FN2+ 1 213.0823 1.39
214.0657 C13H9FNO+ 2 214.0663 -2.89
215.0615 C12H8FN2O+ 1 215.0615 -0.17
215.0981 C13H12FN2+ 1 215.0979 0.78
216.0454 C12H7FNO2+ 2 216.0455 -0.48
216.082 C13H11FNO+ 1 216.0819 0.33
217.0772 C12H10FN2O+ 1 217.0772 0.29
218.0485 C11H7FN2O2+ 2 218.0486 -0.31
218.0611 C12H9FNO2+ 2 218.0612 -0.43
218.0839 C15H10N2+ 1 218.0838 0.05
218.0978 C13H13FNO+ 1 218.0976 1.01
219.0565 C11H8FN2O2+ 1 219.0564 0.17
219.0914 C15H11N2+ 1 219.0917 -1.35
220.0755 C15H10NO+ 1 220.0757 -0.64
221.0714 C14H9N2O+ 2 221.0709 1.99
221.1069 C15H13N2+ 1 221.1073 -1.74
222.0547 C14H8NO2+ 1 222.055 -0.97
222.079 C14H10N2O+ 2 222.0788 1.29
222.0915 C15H12NO+ 2 222.0913 0.54
223.0505 C13H7N2O2+ 2 223.0502 1.42
223.0667 C14H8FN2+ 1 223.0666 0.57
223.0866 C14H11N2O+ 2 223.0866 0.27
223.1233 C15H15N2+ 2 223.123 1.28
224.0723 C11H11FNO3+ 1 224.0717 2.42
224.1064 C15H14NO+ 1 224.107 -2.72
225.0825 C14H10FN2+ 1 225.0823 0.96
226.0536 C13H7FN2O+ 2 226.0537 -0.23
226.0663 C14H9FNO+ 1 226.0663 0.36
226.1025 C15H13FN+ 1 226.1027 -0.9
227.0615 C13H8FN2O+ 2 227.0615 -0.3
228.07 C13H9FN2O+ 1 228.0693 2.97
228.0821 C14H11FNO+ 1 228.0819 0.71
229.0534 C13H8FNO2+ 1 229.0534 0.31
229.0774 C13H10FN2O+ 1 229.0772 0.84
229.1128 C14H14FN2+ 1 229.1136 -3.16
230.0612 C13H9FNO2+ 1 230.0612 0.07
230.0975 C14H13FNO+ 2 230.0976 -0.17
231.0564 C12H8FN2O2+ 2 231.0564 0.03
231.0922 C16H11N2+ 2 231.0917 2.06
232.0404 C12H7FNO3+ 2 232.0404 -0.12
232.0768 C16H10NO+ 2 232.0757 4.57
233.0706 C15H9N2O+ 1 233.0709 -1.5
233.1076 C16H13N2+ 2 233.1073 1.05
234.0904 C16H12NO+ 1 234.0913 -4.15
235.0867 C15H11N2O+ 2 235.0866 0.51
236.0745 C15H9FN2+ 1 236.0744 0.43
236.0941 C15H12N2O+ 1 236.0944 -1.33
237.066 C14H9N2O2+ 2 237.0659 0.66
237.0822 C15H10FN2+ 1 237.0823 -0.39
238.0662 C15H9FNO+ 2 238.0663 -0.12
238.0872 C15H12NO2+ 2 238.0863 4.05
239.0615 C14H8FN2O+ 2 239.0615 0.09
239.0975 C15H12FN2+ 1 239.0979 -1.64
240.0692 C14H9FN2O+ 2 240.0693 -0.51
240.082 C15H11FNO+ 1 240.0819 0.46
241.0771 C14H10FN2O+ 2 241.0772 -0.4
241.0897 C15H12FNO+ 2 241.0897 -0.02
242.0615 C14H9FNO2+ 1 242.0612 1.23
243.0566 C13H8FN2O2+ 1 243.0564 0.9
243.0925 C14H12FN2O+ 2 243.0928 -1.18
244.0769 C14H11FNO2+ 1 244.0768 0.4
245.0719 C13H10FN2O2+ 2 245.0721 -0.91
246.0562 C13H9FNO3+ 1 246.0561 0.37
246.0928 C14H13FNO2+ 1 246.0925 1.25
247.0872 C16H11N2O+ 2 247.0866 2.27
249.0661 C15H9N2O2+ 2 249.0659 1.15
249.0812 C16H10FN2+ 1 249.0823 -4.23
249.1024 C16H13N2O+ 2 249.1022 0.64
250.0489 C15H8NO3+ 1 250.0499 -3.92
250.0736 C15H10N2O2+ 2 250.0737 -0.2
251.0611 C15H8FN2O+ 2 251.0615 -1.54
251.0816 C15H11N2O2+ 2 251.0815 0.38
251.097 C16H12FN2+ 1 251.0979 -3.76
251.1176 C16H15N2O+ 1 251.1179 -1.07
252.0693 C15H9FN2O+ 2 252.0693 -0.01
253.0772 C15H10FN2O+ 2 253.0772 0.09
254.0846 C18H10N2+ 2 254.0838 2.76
254.0973 C16H13FNO+ 2 254.0976 -1.06
255.0563 C14H8FN2O2+ 2 255.0564 -0.56
255.0922 C15H12FN2O+ 2 255.0928 -2.34
256.0644 C14H9FN2O2+ 2 256.0643 0.48
256.0768 C15H11FNO2+ 2 256.0768 -0.25
257.072 C14H10FN2O2+ 2 257.0721 -0.16
257.1082 C15H14FN2O+ 2 257.1085 -0.85
258.0561 C14H9FNO3+ 2 258.0561 0.12
258.0924 C15H13FNO2+ 2 258.0925 -0.32
259.0513 C13H8FN2O3+ 2 259.0513 -0.22
260.0715 C14H11FNO3+ 2 260.0717 -0.84
264.0894 C16H12N2O2+ 2 264.0893 0.23
265.0614 C12H10FN2O4+ 2 265.0619 -2
265.0772 C16H10FN2O+ 2 265.0772 0.16
265.0969 C16H13N2O2+ 1 265.0972 -1.15
266.0847 C16H11FN2O+ 2 266.085 -0.91
267.0563 C15H8FN2O2+ 2 267.0564 -0.64
267.0929 C16H12FN2O+ 2 267.0928 0.38
269.0719 C15H10FN2O2+ 2 269.0721 -0.83
270.0563 C15H9FNO3+ 2 270.0561 0.64
270.0922 C16H13FNO2+ 2 270.0925 -1.09
271.0513 C14H8FN2O3+ 2 271.0513 -0.25
271.0877 C15H12FN2O2+ 2 271.0877 -0.23
272.0717 C15H11FNO3+ 2 272.0717 -0.14
273.067 C14H10FN2O3+ 2 273.067 0.19
274.0874 C15H13FNO3+ 2 274.0874 -0.14
275.0825 C14H12FN2O3+ 2 275.0826 -0.68
279.0765 C16H11N2O3+ 2 279.0764 0.43
279.0921 C17H12FN2O+ 1 279.0928 -2.71
279.1124 C17H15N2O2+ 1 279.1128 -1.56
281.0718 C16H10FN2O2+ 2 281.0721 -0.86
281.1086 C17H14FN2O+ 1 281.1085 0.33
283.0876 C16H12FN2O2+ 2 283.0877 -0.61
285.0669 C15H10FN2O3+ 2 285.067 -0.37
285.08 C16H12FNO3+ 1 285.0796 1.57
287.0826 C15H12FN2O3+ 2 287.0826 -0.34
297.067 C16H10FN2O3+ 2 297.067 0.15
297.1031 C17H14FN2O2+ 1 297.1034 -0.92
298.0877 C17H13FNO3+ 1 298.0874 0.91
299.0825 C16H12FN2O3+ 2 299.0826 -0.39
301.0985 C19H13N2O2+ 2 301.0972 4.54
307.1079 C18H15N2O3+ 2 307.1077 0.46
313.098 C17H14FN2O3+ 1 313.0983 -0.85
316.0853 C16H13FN2O4+ 2 316.0854 -0.18
325.0988 C18H14FN2O3+ 1 325.0983 1.46
327.0775 C17H12FN2O4+ 1 327.0776 -0.28
327.1136 C18H16FN2O3+ 1 327.1139 -1.18
PK$NUM_PEAK: 308
PK$PEAK: m/z int. rel.int.
51.023 64874.4 3
53.0388 131061.3 6
55.018 68037.9 3
65.0386 96651.8 4
67.0417 259493.8 12
67.0542 626162.3 29
68.0257 78336 3
68.0496 635881 29
75.0229 107833.6 5
77.0385 2107671.5 98
78.0338 440996.9 20
79.0542 13656613.8 638
80.0494 75948.1 3
80.062 1044521.8 48
81.0335 1074796.6 50
81.0699 2210049.2 103
91.0542 682085.7 31
93.0698 366275.1 17
95.0491 3244575.3 151
97.0648 396466.3 18
99.0602 75470.6 3
101.0385 100711.3 4
103.0543 128610.1 6
104.0494 374074.3 17
105.0335 572705.1 26
105.0447 1639367.3 76
106.0289 283556 13
106.065 122301.9 5
107.0491 14881202.4 695
108.0569 946338.5 44
109.0647 128120 5
116.0495 93317.8 4
117.0573 105564.6 4
118.0651 429662.8 20
119.049 252862.3 11
120.0371 121910.9 5
121.0448 7411363.8 346
122.0399 407522.9 19
124.0194 136657.9 6
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//
