ACCESSION: MSBNK-LCSB-LU020604
RECORD_TITLE: Norflurazon; LC-ESI-QFT; MS2; CE: 60; 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 8604
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8602
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 21821030.25
MS$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$SPLASH: splash10-01qc-2940000000-47a64b3c3a7de277e1b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0182 C3H2N+ 1 52.0182 -0.18
54.0338 C3H4N+ 1 54.0338 0
55.029 C2H3N2+ 1 55.0291 -2.14
55.0416 C3H5N+ 1 55.0417 -0.87
56.0131 C2H2NO+ 1 56.0131 -0.34
58.0287 C2H4NO+ 1 58.0287 -0.79
60.0243 C2H3FN+ 1 60.0244 -1.04
60.9838 C2H2Cl+ 1 60.984 -1.8
61.9792 CHClN+ 1 61.9792 -0.26
62.9631 CClO+ 1 62.9632 -1.21
62.9996 C2H4Cl+ 2 62.9996 -0.73
63.0229 C5H3+ 2 63.0229 -1.02
63.9948 CH3ClN+ 2 63.9949 -1.22
66.0337 C4H4N+ 1 66.0338 -1.56
67.029 C3H3N2+ 1 67.0291 -0.52
68.0494 C4H6N+ 1 68.0495 -0.59
69.0446 C3H5N2+ 1 69.0447 -1.23
70.0524 C3H6N2+ 1 70.0525 -1.67
72.9838 C3H2Cl+ 1 72.984 -1.65
73.9791 C2HClN+ 1 73.9792 -0.96
74.987 C2H2ClN+ 1 74.987 -0.74
75.0039 C3HF2+ 1 75.0041 -1.9
75.9948 C2H3ClN+ 2 75.9949 -1.04
78.0105 C2H5ClN+ 3 78.0105 -0.33
79.0289 C4H3N2+ 1 79.0291 -2.53
80.0367 C4H4N2+ 1 80.0369 -2.7
80.0494 C5H6N+ 1 80.0495 -1.3
81.0447 C4H5N2+ 2 81.0447 -0.16
82.0287 C4H4NO+ 2 82.0287 0.02
83.0291 C5H4F+ 3 83.0292 -0.09
87.9948 C3H3ClN+ 3 87.9949 -0.56
89.0026 C3H4ClN+ 4 89.0027 -0.71
90.0105 C3H5ClN+ 4 90.0105 -0.34
90.9944 C3H4ClO+ 2 90.9945 -1.27
91.0416 C6H5N+ 2 91.0417 -0.4
93.0572 C6H7N+ 2 93.0573 -0.6
95.0493 C6H7O+ 3 95.0491 1.61
96.0246 C5H3FN+ 2 96.0244 1.71
96.0442 C5H6NO+ 2 96.0444 -2.39
97.0396 C4H5N2O+ 2 97.0396 -0.49
99.9947 C4H3ClN+ 3 99.9949 -1.04
101.0027 C4H4ClN+ 4 101.0027 0.52
102.0104 C4H5ClN+ 4 102.0105 -0.64
102.0274 F3H3N3+ 3 102.0274 0.77
103.0057 C3H4ClN2+ 3 103.0058 -0.27
103.9896 C3H3ClNO+ 1 103.9898 -1.64
104.0488 C7H6N+ 1 104.0495 -6.26
107.0124 C3H6ClNO+ 2 107.0132 -7.52
108.0319 C5H4N2O+ 2 108.0318 0.96
108.0443 C6H6NO+ 2 108.0444 -1.26
109.0396 C5H5N2O+ 2 109.0396 -0.76
110.0161 CH2F2N3O+ 5 110.016 0.48
110.0401 C6H5FN+ 3 110.0401 0.7
111.0477 C6H6FN+ 2 111.0479 -1.47
113.0198 C6H3F2+ 4 113.0197 0.62
114.0276 C6H4F2+ 4 114.0276 0.12
115.0057 C4H4ClN2+ 3 115.0058 -0.38
115.0354 C6H5F2+ 4 115.0354 0.16
115.9897 C4H3ClNO+ 1 115.9898 -0.62
116.0135 C4H5ClN2+ 3 116.0136 -0.86
116.9736 C2ClN3O+ 1 116.9724 10.11
117.0569 C8H7N+ 2 117.0573 -3.37
118.0053 C4H5ClNO+ 2 118.0054 -1.17
118.0286 C7H4NO+ 3 118.0287 -0.97
120.0244 C7H3FN+ 3 120.0244 0.13
122.04 C7H5FN+ 3 122.0401 -0.35
123.0352 C6H4FN2+ 3 123.0353 -0.66
124.0506 C5H6N3O+ 2 124.0505 0.71
126.0275 C7H4F2+ 4 126.0276 -0.72
127.0353 C7H5F2+ 4 127.0354 -0.69
129.0446 C8H5N2+ 3 129.0447 -0.98
130.0054 C5H5ClNO+ 2 130.0054 0.09
131.0132 C5H6ClNO+ 2 131.0132 -0.35
133.0163 C4H6ClN2O+ 1 133.0163 -0.27
133.0258 C6H4F3+ 2 133.026 -0.85
133.0447 C4H5F2N3+ 5 133.0446 0.43
134.0396 C8H5FN+ 2 134.0401 -3.52
135.0477 C8H6FN+ 3 135.0479 -1.44
138.0349 C7H5FNO+ 4 138.035 -0.39
139.0354 C8H5F2+ 4 139.0354 0.15
140.0305 C7H4F2N+ 3 140.0306 -0.68
141.0257 C6H3F2N2+ 4 141.0259 -1.29
141.0382 C7H5F2N+ 3 141.0385 -1.52
142.0165 C5H5ClN3+ 4 142.0167 -1.4
142.0463 C7H6F2N+ 3 142.0463 -0.2
142.0648 C10H8N+ 2 142.0651 -2.02
143.0006 C5H4ClN2O+ 1 143.0007 -0.68
143.0301 C2H4F3N3O+ 6 143.0301 0.19
143.0728 C10H9N+ 2 143.073 -0.81
144.0084 C5H5ClN2O+ 1 144.0085 -0.55
145.0259 C7H4F3+ 2 145.026 -0.74
146.0397 C9H5FN+ 3 146.0401 -2.68
146.0526 C10H7F+ 4 146.0526 -0.19
147.035 C8H4FN2+ 4 147.0353 -1.79
148.0304 C7H3FN3+ 5 148.0306 -0.91
149.015 C4H5ClFN3+ 6 149.0151 -0.43
150.0348 C8H5FNO+ 4 150.035 -0.84
152.0308 C8H4F2N+ 3 152.0306 0.9
153.0449 C10H5N2+ 4 153.0447 1.44
153.057 C11H7N+ 2 153.0573 -2.07
154.0462 C8H6F2N+ 3 154.0463 -0.56
154.065 C11H8N+ 2 154.0651 -1.05
155.0601 C10H7N2+ 2 155.0604 -1.89
156.0446 C10H6NO+ 3 156.0444 1.31
156.0617 C8H8F2N+ 2 156.0619 -1.29
156.0682 C10H8N2+ 2 156.0682 0
158.0405 C10H5FN+ 4 158.0401 2.86
159.0196 C5H6ClN3O+ 2 159.0194 1.42
159.0352 C9H4FN2+ 4 159.0353 -0.67
159.0416 C8H6F3+ 2 159.0416 -0.23
160.0278 C5H7ClN3O+ 2 160.0272 3.72
160.0367 C7H5F3N+ 1 160.0369 -0.86
161.0446 C7H6F3N+ 1 161.0447 -0.45
162.0279 C10H4F2+ 4 162.0276 1.95
162.0523 C7H7F3N+ 1 162.0525 -1
163.036 C7H6F3O+ 4 163.0365 -3.18
163.0552 C5H7F2N3O+ 3 163.0552 0.02
164.0431 C10H6F2+ 4 164.0432 -0.55
165.0386 C9H5F2N+ 3 165.0385 0.88
165.0511 C10H7F2+ 3 165.051 0.22
166.0462 C9H6F2N+ 3 166.0463 -0.57
167.0058 C9H5ClF+ 6 167.0058 -0.12
167.0413 C8H5F2N2+ 4 167.0415 -1.54
168.0011 C8H4ClFN+ 4 168.0011 0.19
168.0254 C8H4F2NO+ 4 168.0255 -0.84
170.0601 C11H8NO+ 1 170.06 0.11
171.0361 C7H5F2N2O+ 6 171.0364 -1.91
171.0555 C10H7N2O+ 2 171.0553 1.13
172.0367 C8H5F3N+ 1 172.0369 -0.67
172.0555 C11H7FN+ 2 172.0557 -1.02
173.0321 C7H4F3N2+ 2 173.0321 0.17
173.0509 C10H6FN2+ 3 173.051 -0.44
173.0633 C11H8FN+ 2 173.0635 -1.61
173.0709 C10H9N2O+ 1 173.0709 -0.08
174.0348 C10H5FNO+ 3 174.035 -0.83
174.052 C8H7F3N+ 1 174.0525 -2.9
174.0588 C10H7FN2+ 2 174.0588 -0.07
174.0714 C11H9FN+ 2 174.0714 0.27
178.0471 C7H7F3NO+ 3 178.0474 -1.75
179.03 C5H4F3N3O+ 5 179.0301 -0.66
179.0421 C9H5F2N2+ 4 179.0415 3.15
179.0536 C10H7F2N+ 2 179.0541 -2.58
180.0134 C5H5ClF2N3+ 6 180.0135 -0.18
180.0378 C5H5F3N3O+ 5 180.0379 -0.55
180.0549 C11H6N3+ 2 180.0556 -3.86
180.0626 C7H9F3NO+ 2 180.0631 -2.62
181.0326 C12H4FN+ 4 181.0322 2.17
181.0636 C11H7N3+ 2 181.0634 0.74
182.0408 C9H6F2NO+ 4 182.0412 -2.42
183.0419 C10H6F3+ 3 183.0416 1.76
184.036 C9H5F3N+ 2 184.0369 -4.76
185.0446 C9H6F3N+ 1 185.0447 -0.42
187.012 C9H6ClF2+ 5 187.0121 -0.3
187.0473 C8H6F3N2+ 1 187.0478 -2.38
188.0319 C8H5F3NO+ 3 188.0318 0.85
189.0215 C10H6ClN2+ 2 189.0214 0.6
191.0413 C10H5F2N2+ 4 191.0415 -1.23
192.0622 C11H8F2N+ 2 192.0619 1.34
193.0697 C11H9F2N+ 2 193.0698 -0.46
194.0411 C10H6F2NO+ 3 194.0412 -0.7
194.0649 C10H8F2N2+ 2 194.065 -0.73
195.0007 C10H5ClFO+ 4 195.0007 -0.38
195.0117 C12H2FNO+ 3 195.0115 1.25
196.0365 C10H5F3N+ 1 196.0369 -1.89
196.9961 C5H3ClF3N3+ 4 196.9962 -0.4
198.0526 C10H7F3N+ 1 198.0525 0.26
199.0119 C5H5ClF3N3+ 5 199.0119 0.43
199.0475 C9H6F3N2+ 1 199.0478 -1.08
200.007 C12H2F2O+ 5 200.0068 0.76
200.062 C11H7FN3+ 2 200.0619 0.58
201.0461 C8H9ClFN3+ 3 201.0464 -1.19
202.054 C8H10ClFN3+ 2 202.0542 -1
205.0158 C10H6ClN2O+ 2 205.0163 -2.33
205.033 C11H5F2NO+ 3 205.0334 -1.86
205.057 C11H7F2N2+ 2 205.0572 -0.84
206.0411 C11H6F2NO+ 3 206.0412 -0.56
207.0117 C10H5ClFN2+ 2 207.012 -1.15
207.0364 C10H5F2N2O+ 5 207.0364 -0.15
208.0504 C12H6N3O+ 2 208.0505 -0.69
209.0279 C10H7ClFN2+ 2 209.0276 1.1
209.0579 C12H7N3O+ 2 209.0584 -2.19
210.0398 C10H5F3N2+ 3 210.0399 -0.51
212.0073 C10H5ClF2N+ 4 212.0073 0.11
212.0678 C11H9F3N+ 1 212.0682 -1.9
213.0148 C8H2F3N3O+ 4 213.0144 1.5
213.0332 C11H4FN3O+ 2 213.0333 -0.43
213.0633 C10H8F3N2+ 1 213.0634 -0.56
214.0402 C11H5FN3O+ 2 214.0411 -4.46
214.0711 C10H9F3N2+ 1 214.0712 -0.81
216.002 C9H5ClF2NO+ 3 216.0022 -1.22
216.0322 C11H7ClN3+ 2 216.0323 -0.59
217.0029 C10H5ClF3+ 3 217.0026 1.39
217.0162 C11H6ClN2O+ 2 217.0163 -0.46
217.9978 C9H4ClF3N+ 2 217.9979 -0.39
219.0358 C11H5F2N2O+ 4 219.0364 -2.94
219.0594 C11H7F2N3+ 2 219.0603 -3.87
220.044 C11H6F2N2O+ 3 220.0443 -1.17
220.0567 C12H8F2NO+ 1 220.0568 -0.83
220.068 C11H8F2N3+ 2 220.0681 -0.43
221.0519 C11H7F2N2O+ 2 221.0521 -1.06
221.0643 C12H9F2NO+ 1 221.0647 -1.77
221.9993 C10H4ClFN2O+ 1 221.9991 1.23
222.0595 C11H8F2N2O+ 1 222.0599 -1.79
223.0067 C10H5ClFN2O+ 1 223.0069 -0.73
223.0477 C11H6F3N2+ 3 223.0478 -0.32
225.0026 C10H4ClF2N2+ 2 225.0026 0.27
226.0346 C10H5F3N2O+ 4 226.0348 -1.08
227.0305 C11H8ClF2N+ 4 227.0308 -1.23
227.0426 C10H6F3N2O+ 3 227.0427 -0.3
228.0385 C11H9ClF2N+ 4 228.0386 -0.26
228.0566 C12H7FN3O+ 1 228.0568 -0.79
229.064 C12H8FN3O+ 1 229.0646 -2.43
232.0132 C10H6ClF3N+ 2 232.0135 -1.31
233.0391 C11H5F2N3O+ 2 233.0395 -1.93
233.9931 C9H4ClF3NO+ 2 233.9928 1.26
234.0465 C11H6F2N3O+ 1 234.0473 -3.72
235.0004 C9H5ClF3NO+ 3 235.0006 -0.93
236.0267 C12H8ClFNO+ 1 236.0273 -2.44
236.0388 C11H8ClFN3+ 2 236.0385 1.29
237.0221 C11H7ClFN2O+ 1 237.0225 -1.82
240.0743 C11H9F3N3+ 1 240.0743 0
240.997 C10H4ClF2N2O+ 1 240.9975 -2.04
241.0586 C11H8F3N2O+ 1 241.0583 1.32
242.0051 C10H5ClF2N2O+ 1 242.0053 -0.81
243.013 C10H6ClF2N2O+ 1 243.0131 -0.66
244.027 C12H7ClN3O+ 2 244.0272 -0.87
245.0088 C10H5ClF3N2+ 1 245.0088 -0.12
245.9925 C10H4ClF3NO+ 1 245.9928 -1.32
247.0553 C12H7F2N3O+ 1 247.0552 0.54
248.0628 C12H8F2N3O+ 1 248.063 -0.98
249.0093 C11H5ClFN3O+ 1 249.01 -2.86
249.0706 C12H9F2N3O+ 1 249.0708 -0.77
250.0246 C10H8ClF3NO+ 2 250.0241 2.09
252.0345 C11H8ClFN3O+ 2 252.0334 4.08
254.0545 C11H7F3N3O+ 1 254.0536 3.46
256.0206 C11H7ClF2N2O+ 1 256.0209 -1.25
256.045 C11H9ClF2N3+ 2 256.0448 0.99
257.0285 C11H8ClF2N2O+ 1 257.0288 -0.93
258.0167 C11H6ClF3N2+ 1 258.0166 0.21
259.0239 C11H7ClF3N2+ 1 259.0244 -2.19
262.0113 C10H6ClF3N2O+ 1 262.0115 -0.96
264.0333 C12H8ClFN3O+ 1 264.0334 -0.61
268.0079 C11H5ClF2N3O+ 1 268.0084 -1.87
268.0689 C12H9F3N3O+ 1 268.0692 -1.07
269.0158 C11H6ClF2N3O+ 1 269.0162 -1.45
273.0034 C11H5ClF3N2O+ 1 273.0037 -1.11
274.0242 C12H8ClF3NO+ 1 274.0241 0.29
275.0329 C12H9ClF3NO+ 1 275.0319 3.36
277.034 C11H9ClF3N2O+ 1 277.035 -3.67
282.0243 C12H7ClF2N3O+ 1 282.024 1.07
283.0317 C12H8ClF2N3O+ 1 283.0318 -0.37
284.0395 C12H9ClF2N3O+ 1 284.0397 -0.73
288.014 C11H6ClF3N3O+ 1 288.0146 -2.11
289.0214 C11H7ClF3N3O+ 1 289.0224 -3.41
304.0457 C12H10ClF3N3O+ 1 304.0459 -0.54
PK$NUM_PEAK: 255
PK$PEAK: m/z int. rel.int.
52.0182 19491.1 7
54.0338 103394.7 41
55.029 5285.4 2
55.0416 6640.5 2
56.0131 11383.2 4
58.0287 293480 116
60.0243 5068 2
60.9838 12797.7 5
61.9792 8849.1 3
62.9631 17654 7
62.9996 8257.4 3
63.0229 3745.2 1
63.9948 40426.7 16
66.0337 9767.1 3
67.029 36003.4 14
68.0494 26454.3 10
69.0446 397161.5 158
70.0524 23728.4 9
72.9838 10001.4 3
73.9791 4619.9 1
74.987 11467.1 4
75.0039 5218 2
75.9948 62762.6 24
78.0105 12740.4 5
79.0289 4466 1
80.0367 19642.2 7
80.0494 7281 2
81.0447 98879.8 39
82.0287 30192 12
83.0291 7832.5 3
87.9948 871889.6 346
89.0026 183364 72
90.0105 79385.9 31
90.9944 15604.7 6
91.0416 26250.2 10
93.0572 18099 7
95.0493 5893.2 2
96.0246 4768.4 1
96.0442 9650.1 3
97.0396 238334.3 94
99.9947 107872 42
101.0027 9752.2 3
102.0104 550559.6 219
102.0274 103518.2 41
103.0057 4600 1
103.9896 19800.3 7
104.0488 3544.5 1
107.0124 6042.4 2
108.0319 6852.1 2
108.0443 6326.9 2
109.0396 37635.3 14
110.0161 13995.1 5
110.0401 16198.5 6
111.0477 4256.3 1
113.0198 9380.8 3
114.0276 8024.3 3
115.0057 260772 103
115.0354 40748.6 16
115.9897 290522.8 115
116.0135 49133 19
116.9736 14003.4 5
117.0569 6929.4 2
118.0053 60940.6 24
118.0286 8197.1 3
120.0244 6299.6 2
122.04 21390.3 8
123.0352 14017 5
124.0506 4196.3 1
126.0275 98037.3 39
127.0353 81709.3 32
129.0446 4536.3 1
130.0054 32019.6 12
131.0132 426170.5 169
133.0163 11397.8 4
133.0258 126667.9 50
133.0447 13534.5 5
134.0396 5883.5 2
135.0477 7452.4 2
138.0349 12682.6 5
139.0354 88124.5 35
140.0305 1112408.1 442
141.0257 36968.1 14
141.0382 5694.3 2
142.0165 5393.8 2
142.0463 105016.1 41
142.0648 20713.8 8
143.0006 294724.4 117
143.0301 34612.2 13
143.0728 18064.5 7
144.0084 101570.6 40
145.0259 288189 114
146.0397 7062.2 2
146.0526 27916.4 11
147.035 18881.1 7
148.0304 109811.1 43
149.015 12211.3 4
150.0348 11756.6 4
152.0308 29920.3 11
153.0449 10953.6 4
153.057 7561.1 3
154.0462 17845.4 7
154.065 17587.4 6
155.0601 11838.1 4
156.0446 5964.7 2
156.0617 41108.7 16
156.0682 10153.4 4
158.0405 25160.6 10
159.0196 11389.1 4
159.0352 6376.7 2
159.0416 4907.5 1
160.0278 93488.9 37
160.0367 1484759.5 590
161.0446 202552.7 80
162.0279 9004 3
162.0523 45532.8 18
163.036 28484.5 11
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//
