ACCESSION: MSBNK-LCSB-LU020606
RECORD_TITLE: Norflurazon; LC-ESI-QFT; MS2; CE: 90; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 206
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8558
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8555
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Norflurazon
CH$NAME: 4-chloro-5-(methylamino)-2-[3-(trifluoromethyl)phenyl]pyridazin-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C12H9ClF3N3O
CH$EXACT_MASS: 303.0386
CH$SMILES: CNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C12H9ClF3N3O/c1-17-9-6-18-19(11(20)10(9)13)8-4-2-3-7(5-8)12(14,15)16/h2-6,17H,1H3
CH$LINK: CAS
27314-13-2
CH$LINK: CHEBI
50842
CH$LINK: KEGG
C18874
CH$LINK: PUBCHEM
CID:33775
CH$LINK: INCHIKEY
NVGOPFQZYCNLDU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
31131
AC$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 90
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.641 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 304.0459
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18204842
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0f7d-4900000000-6b4e01c038f81a360c29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 0.34
53.0022 C3HO+ 2 53.0022 -0.27
53.0387 C4H5+ 1 53.0386 1.51
54.0338 C3H4N+ 1 54.0338 0.22
55.0179 C3H3O+ 2 55.0178 1.38
55.029 C2H3N2+ 1 55.0291 -0.82
55.0416 C3H5N+ 1 55.0417 -0.87
56.0131 C2H2NO+ 1 56.0131 -0.07
58.0288 C2H4NO+ 1 58.0287 0.27
60.0245 C2H3FN+ 1 60.0244 1.76
60.9839 C2H2Cl+ 1 60.984 -0.36
61.9791 CHClN+ 1 61.9792 -1.49
62.9632 CClO+ 1 62.9632 -0.6
62.9995 C2H4Cl+ 2 62.9996 -0.91
63.0229 C5H3+ 2 63.0229 -0.6
63.9948 CH3ClN+ 2 63.9949 -0.56
64.0307 C5H4+ 2 64.0308 -0.23
66.0212 C3H2N2+ 1 66.0212 -0.13
66.0338 C4H4N+ 1 66.0338 -0.06
67.0291 C3H3N2+ 1 67.0291 -0.18
67.0416 C4H5N+ 1 67.0417 -0.1
68.0131 C3H2NO+ 2 68.0131 -0.58
68.0494 C4H6N+ 1 68.0495 -0.59
69.0447 C3H5N2+ 1 69.0447 -0.46
70.0288 C3H4NO+ 2 70.0287 0.58
70.0526 C3H6N2+ 1 70.0525 0.07
71.0291 C4H4F+ 1 71.0292 -0.81
72.9839 C3H2Cl+ 1 72.984 -0.61
73.9791 C2HClN+ 1 73.9792 -0.75
74.987 C2H2ClN+ 1 74.987 -0.64
74.9995 C3H4Cl+ 2 74.9996 -2
75.004 C3HF2+ 1 75.0041 -1.19
75.0229 C6H3+ 2 75.0229 -0.87
75.9948 C2H3ClN+ 2 75.9949 -0.34
76.0181 C5H2N+ 1 76.0182 -0.83
78.0105 C2H5ClN+ 3 78.0105 0.36
78.0338 C5H4N+ 1 78.0338 -0.41
79.0178 C5H3O+ 3 79.0178 -0.47
79.0291 C4H3N2+ 2 79.0291 0.56
80.0369 C4H4N2+ 2 80.0369 -0.6
80.0494 C5H6N+ 1 80.0495 -0.73
81.0447 C4H5N2+ 2 81.0447 0.12
82.0288 C4H4NO+ 2 82.0287 0.21
83.0291 C5H4F+ 3 83.0292 -0.18
85.9792 C3HClN+ 2 85.9792 0.01
86.987 C3H2ClN+ 2 86.987 -0.15
87.9949 C3H3ClN+ 3 87.9949 0.05
89.0027 C3H4ClN+ 4 89.0027 -0.02
90.0106 C3H5ClN+ 4 90.0105 0.59
90.999 C3HF2O+ 3 90.999 0.16
91.0417 C6H5N+ 2 91.0417 0.1
92.0256 C6H4O+ 4 92.0257 -0.39
92.0369 C5H4N2+ 2 92.0369 -0.01
93.0134 C6H2F+ 3 93.0135 -0.65
93.0573 C6H7N+ 2 93.0573 -0.03
95.0492 C6H7O+ 3 95.0491 1.05
96.0243 C5H3FN+ 2 96.0244 -1.23
96.0369 CH4F2N3+ 3 96.0368 0.83
96.0444 C5H6NO+ 2 96.0444 -0.25
97.0085 C5H2FO+ 5 97.0084 1.01
97.0397 C4H5N2O+ 2 97.0396 0.61
98.0361 C2H9ClNO+ 2 98.0367 -6.71
98.9744 C3ClN2+ 2 98.9745 -0.45
99.0231 C8H3+ 5 99.0229 1.51
99.9821 C3HClN2+ 2 99.9823 -1.32
99.9948 C4H3ClN+ 3 99.9949 -0.35
100.0182 C7H2N+ 2 100.0182 -0.04
101.0025 C4H4ClN+ 4 101.0027 -1.75
101.0199 C5H3F2+ 3 101.0197 1.4
102.0105 C4H5ClN+ 4 102.0105 0.26
102.0276 C5H4F2+ 3 102.0276 0.6
103.9897 C3H3ClNO+ 1 103.9898 -0.24
104.0494 C7H6N+ 2 104.0495 -0.61
105.0447 C6H5N2+ 2 105.0447 -0.24
105.0573 C7H7N+ 2 105.0573 -0.13
107.0127 C3H6ClNO+ 2 107.0132 -4.88
107.0291 C7H4F+ 3 107.0292 -0.08
108.0317 C5H4N2O+ 2 108.0318 -0.74
108.0445 C6H6NO+ 3 108.0444 0.79
109.0283 C3H8ClNO+ 2 109.0289 -5.41
109.0396 C5H5N2O+ 2 109.0396 0.08
109.0448 C7H6F+ 3 109.0448 -0.41
110.04 C6H5FN+ 2 110.0401 -0.34
111.0241 C6H4FO+ 6 111.0241 0.03
111.0479 C6H6FN+ 3 111.0479 -0.03
113.0197 C6H3F2+ 4 113.0197 0.08
113.0397 C6H6FO+ 6 113.0397 -0.37
114.0106 C5H5ClN+ 4 114.0105 0.55
114.0276 C6H4F2+ 4 114.0276 0.19
114.0344 C5H5FNO+ 3 114.035 -4.65
115.0058 C4H4ClN2+ 3 115.0058 0.02
115.0354 C6H5F2+ 4 115.0354 0.16
115.0542 C9H7+ 4 115.0542 0.17
115.9898 C4H3ClNO+ 1 115.9898 0.04
117.0573 C8H7N+ 2 117.0573 0.15
118.0055 C4H5ClNO+ 1 118.0054 0.51
118.0288 C7H4NO+ 3 118.0287 0.71
119.0291 C8H4F+ 5 119.0292 -0.58
120.0245 C7H3FN+ 3 120.0244 0.64
122.0402 C7H5FN+ 3 122.0401 0.84
123.0239 C2H3F2N3O+ 6 123.0239 0.31
123.0353 C6H4FN2+ 4 123.0353 0.15
124.0507 C5H6N3O+ 2 124.0505 1.15
125.0198 C7H3F2+ 4 125.0197 0.15
126.0276 C7H4F2+ 4 126.0276 0.18
127.0354 C7H5F2+ 4 127.0354 0.33
128.0496 C9H6N+ 3 128.0495 0.63
129.0146 C6H3F2O+ 6 129.0146 -0.38
129.0343 C6H8ClN+ 4 129.034 2.83
129.0447 C8H5N2+ 4 129.0447 -0.04
130.0054 C5H5ClNO+ 2 130.0054 -0.14
130.0225 C6H4F2O+ 6 130.0225 -0.11
131.0133 C5H6ClNO+ 2 131.0132 0.23
132.0246 C8H3FN+ 3 132.0244 1.57
133.026 C6H4F3+ 2 133.026 0.07
133.0446 C4H5F2N3+ 5 133.0446 -0.15
134.04 C8H5FN+ 3 134.0401 -0.11
135.0479 C8H6FN+ 3 135.0479 0.37
138.0349 C7H5FNO+ 4 138.035 -0.17
139.0354 C8H5F2+ 4 139.0354 -0.18
140.0307 C7H4F2N+ 3 140.0306 0.19
141.0259 C6H3F2N2+ 4 141.0259 -0.2
141.0383 C7H5F2N+ 3 141.0385 -0.87
142.0464 C7H6F2N+ 3 142.0463 0.66
142.0651 C10H8N+ 2 142.0651 0.13
143.0006 C5H4ClN2O+ 1 143.0007 -0.79
143.03 C2H4F3N3O+ 6 143.0301 -0.56
143.0605 C9H7N2+ 2 143.0604 1.13
143.0728 C10H9N+ 2 143.073 -0.7
144.0084 C5H5ClN2O+ 1 144.0085 -0.55
144.0372 C10H5F+ 5 144.037 1.46
145.026 C7H4F3+ 2 145.026 0.1
146.04 C9H5FN+ 3 146.0401 -0.48
146.0527 C10H7F+ 4 146.0526 0.44
146.0591 C9H8NO+ 1 146.06 -6.11
147.0352 C8H4FN2+ 4 147.0353 -0.65
148.0305 C7H3FN3+ 5 148.0306 -0.19
149.0149 C4H5ClFN3+ 6 149.0151 -0.94
149.0514 C8H6FN2+ 3 149.051 2.68
150.0349 C8H5FNO+ 4 150.035 -0.43
151.0354 C9H5F2+ 4 151.0354 0.06
152.0307 C8H4F2N+ 3 152.0306 0.4
152.043 C4H5F3N3+ 4 152.043 -0.21
152.0503 C8H7FNO+ 3 152.0506 -2.3
153.0383 C8H5F2N+ 3 153.0385 -0.88
153.0449 C10H5N2+ 4 153.0447 0.84
153.0575 C11H7N+ 2 153.0573 1.62
154.0396 C9H4N3+ 4 154.04 -2.1
154.0464 C8H6F2N+ 3 154.0463 0.93
154.0526 C10H6N2+ 3 154.0525 0.46
154.065 C11H8N+ 2 154.0651 -0.75
155.0603 C10H7N2+ 2 155.0604 -0.31
156.0443 C10H6NO+ 3 156.0444 -0.35
156.0555 C9H6N3+ 3 156.0556 -0.76
156.062 C8H8F2N+ 2 156.0619 0.17
157.026 C8H4F3+ 2 157.026 0.5
157.0392 C9H5N2O+ 4 157.0396 -2.74
157.0459 C8H7F2O+ 5 157.0459 -0.26
158.0174 C4H7ClF2NO+ 4 158.0179 -3.27
158.0405 C10H5FN+ 4 158.0401 2.86
159.0349 C9H4FN2+ 4 159.0353 -2.3
159.0418 C8H6F3+ 2 159.0416 1.11
160.0273 C5H7ClN3O+ 2 160.0272 0.39
160.0368 C7H5F3N+ 1 160.0369 -0.57
161.0448 C7H6F3N+ 1 161.0447 0.68
162.0278 C10H4F2+ 4 162.0276 1.19
163.0364 C7H6F3O+ 4 163.0365 -0.94
163.0551 C5H7F2N3O+ 3 163.0552 -0.55
164.0432 C10H6F2+ 4 164.0432 -0.27
165.039 C9H5F2N+ 3 165.0385 3.1
165.0514 C10H7F2+ 3 165.051 2.07
166.0462 C9H6F2N+ 3 166.0463 -0.21
167.0058 C9H5ClF+ 6 167.0058 0.06
167.0303 C9H5F2O+ 6 167.0303 -0.06
167.0416 C8H5F2N2+ 4 167.0415 0.47
168.0011 C8H4ClFN+ 4 168.0011 0.28
168.0256 C8H4F2NO+ 4 168.0255 0.16
170.0337 C9H5F3+ 2 170.0338 -0.55
170.0599 C11H8NO+ 1 170.06 -0.61
171.0288 C8H4F3N+ 1 171.029 -1.49
171.0363 C7H5F2N2O+ 6 171.0364 -0.84
171.0554 C10H7N2O+ 2 171.0553 0.42
172.0369 C8H5F3N+ 1 172.0369 0.31
172.0557 C11H7FN+ 2 172.0557 0.05
173.0322 C7H4F3N2+ 2 173.0321 0.43
173.0509 C10H6FN2+ 3 173.051 -0.44
173.0632 C11H8FN+ 2 173.0635 -1.78
173.0708 C10H9N2O+ 1 173.0709 -0.52
174.035 C10H5FNO+ 3 174.035 0.23
174.0521 C8H7F3N+ 1 174.0525 -2.11
174.0589 C10H7FN2+ 2 174.0588 0.54
176.0308 C10H4F2N+ 3 176.0306 0.77
177.038 C10H5F2N+ 3 177.0385 -2.65
177.0457 C9H6FN2O+ 5 177.0459 -0.99
178.0465 C10H6F2N+ 3 178.0463 1.24
179.0415 C9H5F2N2+ 4 179.0415 0.08
180.0134 C5H5ClF2N3+ 6 180.0135 -0.1
180.0258 C9H4F2NO+ 4 180.0255 1.32
180.0627 C7H9F3NO+ 2 180.0631 -2.02
181.0328 C9H5F2NO+ 4 181.0334 -2.96
182.021 C9H3F3N+ 1 182.0212 -1.09
182.0411 C9H6F2NO+ 4 182.0412 -0.66
183.0289 C9H4F3N+ 1 183.029 -0.56
183.0414 C10H6F3+ 2 183.0416 -1.24
184.0368 C9H5F3N+ 1 184.0369 -0.53
185.045 C9H6F3N+ 2 185.0447 1.48
186.0402 C8H5F3N2+ 3 186.0399 1.27
187.0475 C8H6F3N2+ 1 187.0478 -1.4
188.0319 C8H5F3NO+ 3 188.0318 0.77
189.0212 C10H6ClN2+ 2 189.0214 -1.09
190.0467 C11H6F2N+ 3 190.0463 2.01
190.9871 C8H3ClF3+ 2 190.987 0.81
191.0415 C10H5F2N2+ 4 191.0415 -0.27
192.062 C11H8F2N+ 2 192.0619 0.22
193.0026 C8H5ClF3+ 3 193.0026 -0.41
193.0695 C11H9F2N+ 2 193.0698 -1.25
194.0413 C10H6F2NO+ 3 194.0412 0.64
194.0646 C10H8F2N2+ 2 194.065 -2.14
195.0116 C12H2FNO+ 3 195.0115 0.78
196.0367 C10H5F3N+ 1 196.0369 -0.88
198.0395 C9H5F3N2+ 3 198.0399 -2.04
198.0529 C10H7F3N+ 1 198.0525 1.8
199.0477 C9H6F3N2+ 2 199.0478 -0.08
200.007 C12H2F2O+ 5 200.0068 0.91
200.0318 C9H5F3NO+ 3 200.0318 0.13
200.0617 C11H7FN3+ 2 200.0619 -0.87
201.0457 C11H6FN2O+ 3 201.0459 -0.66
202.0529 C11H7FN2O+ 2 202.0537 -4.03
205.016 C10H6ClN2O+ 2 205.0163 -1.58
205.0329 C11H5F2NO+ 3 205.0334 -2.45
206.0285 C10H4F2N2O+ 5 206.0286 -0.4
206.0404 C11H6F2NO+ 3 206.0412 -3.89
207.0119 C10H5ClFN2+ 2 207.012 -0.34
210.0396 C10H5F3N2+ 3 210.0399 -1.38
212.0074 C10H5ClF2N+ 4 212.0073 0.54
213.0148 C8H2F3N3O+ 4 213.0144 1.43
213.0634 C10H8F3N2+ 1 213.0634 -0.27
214.0105 C9H5ClF2N2+ 3 214.0104 0.61
214.0397 C11H5FN3O+ 2 214.0411 -6.67
216.0017 C9H5ClF2NO+ 3 216.0022 -2.42
217.0022 C10H5ClF3+ 3 217.0026 -2.19
217.9978 C9H4ClF3N+ 2 217.9979 -0.25
219.0362 C11H5F2N2O+ 4 219.0364 -1.06
220.0438 C11H6F2N2O+ 3 220.0443 -2
220.0559 C12H8F2NO+ 1 220.0568 -4.16
221.0522 C11H7F2N2O+ 2 221.0521 0.32
221.9985 C10H4ClFN2O+ 1 221.9991 -2.41
223.0067 C10H5ClFN2O+ 1 223.0069 -0.73
223.0475 C11H6F3N2+ 3 223.0478 -1.21
226.0348 C10H5F3N2O+ 4 226.0348 -0.06
227.0423 C10H6F3N2O+ 3 227.0427 -1.58
230.0295 C9H7ClF2N3+ 4 230.0291 1.54
234.0171 C9H6ClF3N2+ 2 234.0166 2.22
234.0467 C11H6F2N3O+ 1 234.0473 -2.94
235.0009 C9H5ClF3NO+ 3 235.0006 1.22
240.9975 C10H4ClF2N2O+ 1 240.9975 0.23
241.0578 C11H8F3N2O+ 1 241.0583 -1.97
242.005 C10H5ClF2N2O+ 1 242.0053 -1.26
247.0555 C12H7F2N3O+ 1 247.0552 1.15
248.0632 C12H8F2N3O+ 1 248.063 0.74
254.0539 C11H7F3N3O+ 1 254.0536 1.12
262.0113 C10H6ClF3N2O+ 1 262.0115 -0.96
282.0243 C12H7ClF2N3O+ 1 282.024 1.07
283.0324 C12H8ClF2N3O+ 1 283.0318 2
284.0386 C12H9ClF2N3O+ 1 284.0397 -3.95
PK$NUM_PEAK: 265
PK$PEAK: m/z int. rel.int.
52.0182 124709.5 73
53.0022 17062.1 10
53.0387 8676.7 5
54.0338 217743.7 128
55.0179 7556.6 4
55.029 12113.4 7
55.0416 19228.6 11
56.0131 14427.3 8
58.0288 354764.9 209
60.0245 4618.6 2
60.9839 136128.7 80
61.9791 16734.5 9
62.9632 72909.8 42
62.9995 19761.5 11
63.0229 111544.7 65
63.9948 61283.8 36
64.0307 16230.6 9
66.0212 8801.9 5
66.0338 63444.9 37
67.0291 34015.9 20
67.0416 22013.5 12
68.0131 12484 7
68.0494 90963.8 53
69.0447 404095.6 238
70.0288 5450.2 3
70.0526 19377.5 11
71.0291 15168.3 8
72.9839 56480 33
73.9791 46614.2 27
74.987 48472.9 28
74.9995 7673.9 4
75.004 37927.9 22
75.0229 75130.1 44
75.9948 76686.5 45
76.0181 16797.1 9
78.0105 17760.4 10
78.0338 10322.3 6
79.0178 7191.4 4
79.0291 21236.8 12
80.0369 39562.9 23
80.0494 7309.9 4
81.0447 105044.1 61
82.0288 77291.8 45
83.0291 102646.1 60
85.9792 42498.3 25
86.987 10732.7 6
87.9949 1694565 999
89.0027 395638.4 233
90.0106 57660.8 33
90.999 27188.1 16
91.0417 179553.1 105
92.0256 10404.3 6
92.0369 15835.7 9
93.0134 14858.7 8
93.0573 57020.8 33
95.0492 20268.8 11
96.0243 15189.9 8
96.0369 4379.2 2
96.0444 44441.4 26
97.0085 21493.5 12
97.0397 25478.8 15
98.0361 8476.5 4
98.9744 6070.1 3
99.0231 17313.1 10
99.9821 17842.5 10
99.9948 38379.9 22
100.0182 163801.6 96
101.0025 5000.8 2
101.0199 25803.3 15
102.0105 1339283.8 789
102.0276 135691.8 79
103.9897 54650.5 32
104.0494 9701.9 5
105.0447 5437.2 3
105.0573 8044.8 4
107.0127 9050.1 5
107.0291 59376.8 35
108.0317 3741.9 2
108.0445 6246.3 3
109.0283 7312.9 4
109.0396 40418.1 23
109.0448 31353.8 18
110.04 60808.4 35
111.0241 54438.3 32
111.0479 38115.3 22
113.0197 101832.1 60
113.0397 99160.5 58
114.0106 19304.2 11
114.0276 99719.4 58
114.0344 5227.3 3
115.0058 129930.4 76
115.0354 31737.8 18
115.0542 57873.3 34
115.9898 172399.8 101
117.0573 19433.5 11
118.0055 11728.4 6
118.0288 22601.1 13
119.0291 22693.4 13
120.0245 95371.9 56
122.0402 19048.3 11
123.0239 12907.3 7
123.0353 107542.7 63
124.0507 18503.3 10
125.0198 275638.5 162
126.0276 245110.2 144
127.0354 135392.5 79
128.0496 14307.1 8
129.0146 10289 6
129.0343 7142.2 4
129.0447 15923.6 9
130.0054 14292.3 8
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//
