ACCESSION: MSBNK-LCSB-LU020603
RECORD_TITLE: Norflurazon; LC-ESI-QFT; MS2; CE: 45; 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 8632
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8629
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 18045171.75
MS$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$SPLASH: splash10-0f89-0395000000-216bb65b2d301ba718c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0339 C3H4N+ 1 54.0338 0.5
58.0287 C2H4NO+ 1 58.0287 -1.05
63.9948 CH3ClN+ 2 63.9949 -0.21
69.0446 C3H5N2+ 1 69.0447 -1.12
70.0525 C3H6N2+ 1 70.0525 -0.8
75.9948 C2H3ClN+ 2 75.9949 -0.34
81.0447 C4H5N2+ 2 81.0447 -0.16
82.0288 C4H4NO+ 2 82.0287 0.58
87.9948 C3H3ClN+ 3 87.9949 -0.73
89.0025 C3H4ClN+ 4 89.0027 -1.56
90.0104 C3H5ClN+ 4 90.0105 -1.02
97.0396 C4H5N2O+ 2 97.0396 -0.26
99.9948 C4H3ClN+ 3 99.9949 -0.96
102.0104 C4H5ClN+ 4 102.0105 -0.86
102.0274 F3H3N3+ 3 102.0274 0.84
109.0397 C5H5N2O+ 2 109.0396 0.15
115.0057 C4H4ClN2+ 3 115.0058 -0.32
115.0354 C6H5F2+ 4 115.0354 0.36
115.9897 C4H3ClNO+ 1 115.9898 -0.42
116.0135 C4H5ClN2+ 3 116.0136 -0.6
118.0053 C4H5ClNO+ 2 118.0054 -0.72
126.028 C7H4F2+ 4 126.0276 3.27
130.0053 C5H5ClNO+ 2 130.0054 -0.85
131.0132 C5H6ClNO+ 2 131.0132 -0.7
133.0162 C4H6ClN2O+ 1 133.0163 -0.85
133.0259 C6H4F3+ 2 133.026 -0.16
139.0355 C8H5F2+ 4 139.0354 1.03
140.0306 C7H4F2N+ 3 140.0306 -0.47
142.0461 C7H6F2N+ 3 142.0463 -1.49
143.0006 C5H4ClN2O+ 1 143.0007 -0.15
144.0084 C5H5ClN2O+ 1 144.0085 -0.66
145.0258 C7H4F3+ 2 145.026 -1.16
148.0304 C7H3FN3+ 5 148.0306 -1.12
151.0354 C9H5F2+ 4 151.0354 -0.14
156.0613 C8H8F2N+ 2 156.0619 -3.84
158.0175 C4H7ClF2NO+ 4 158.0179 -2.3
160.0368 C7H5F3N+ 1 160.0369 -0.38
161.0447 C7H6F3N+ 1 161.0447 -0.08
162.0525 C7H7F3N+ 1 162.0525 -0.34
163.0362 C7H6F3O+ 4 163.0365 -2.15
164.0432 C10H6F2+ 4 164.0432 -0.17
165.051 C10H7F2+ 3 165.051 -0.15
167.0057 C9H5ClF+ 6 167.0058 -0.58
167.0303 C9H5F2O+ 6 167.0303 -0.15
167.0413 C8H5F2N2+ 4 167.0415 -1.45
168.0255 C8H4F2NO+ 4 168.0255 -0.3
172.0366 C8H5F3N+ 1 172.0369 -1.38
172.0553 C11H7FN+ 2 172.0557 -2.44
173.0322 C7H4F3N2+ 2 173.0321 0.26
173.0509 C10H6FN2+ 3 173.051 -0.36
173.0633 C11H8FN+ 2 173.0635 -1.08
174.0523 C8H7F3N+ 1 174.0525 -1.05
178.0475 C7H7F3NO+ 3 178.0474 0.48
179.0301 C5H4F3N3O+ 5 179.0301 -0.24
181.0325 C12H4FN+ 4 181.0322 1.75
185.0525 C5H10ClF2N3+ 3 185.0526 -0.71
187.0121 C9H6ClF2+ 5 187.0121 -0.06
187.0474 C8H6F3N2+ 1 187.0478 -1.81
188.0316 C8H5F3NO+ 3 188.0318 -0.93
191.0413 C10H5F2N2+ 4 191.0415 -0.99
192.0625 C11H8F2N+ 2 192.0619 2.77
193.0697 C11H9F2N+ 2 193.0698 -0.06
195.0009 C10H5ClFO+ 4 195.0007 0.64
195.0112 C12H2FNO+ 3 195.0115 -1.73
199.0119 C5H5ClF3N3+ 5 199.0119 0.04
199.0478 C9H6F3N2+ 2 199.0478 0.45
200.0621 C11H7FN3+ 2 200.0619 1.11
201.0461 C11H6FN2O+ 3 201.0459 1.01
201.0702 C11H8FN3+ 2 201.0697 2.42
202.0535 C11H7FN2O+ 2 202.0537 -1.16
206.0407 C11H6F2NO+ 3 206.0412 -2.56
207.0359 C10H5F2N2O+ 5 207.0364 -2.73
208.0321 C11H8ClFN+ 4 208.0324 -1.5
213.0151 C10H6ClF2N+ 4 213.0151 0
213.0632 C10H8F3N2+ 1 213.0634 -0.91
214.0716 C10H9F3N2+ 1 214.0712 1.76
216.0023 C9H5ClF2NO+ 3 216.0022 0.41
217.9979 C9H4ClF3N+ 2 217.9979 0.1
220.0567 C12H8F2NO+ 1 220.0568 -0.83
220.0677 C11H8F2N3+ 2 220.0681 -1.68
221.0518 C11H7F2N2O+ 2 221.0521 -1.2
221.0644 C12H9F2NO+ 1 221.0647 -1.21
223.0067 C10H5ClFN2O+ 1 223.0069 -0.94
225.003 C10H4ClF2N2+ 2 225.0026 2.03
227.0425 C10H6F3N2O+ 3 227.0427 -0.57
228.0383 C11H9ClF2N+ 4 228.0386 -1.33
228.057 C12H7FN3O+ 1 228.0568 1.08
229.0642 C12H8FN3O+ 1 229.0646 -1.69
233.9923 C9H4ClF3NO+ 2 233.9928 -2
236.0271 C12H8ClFNO+ 1 236.0273 -0.63
237.0223 C11H7ClFN2O+ 1 237.0225 -0.92
241.0584 C11H8F3N2O+ 1 241.0583 0.24
242.0041 C10H5ClF2N2O+ 1 242.0053 -4.85
243.0131 C10H6ClF2N2O+ 1 243.0131 -0.1
245.0091 C10H5ClF3N2+ 1 245.0088 1.12
245.993 C10H4ClF3NO+ 1 245.9928 0.61
248.0631 C12H8F2N3O+ 1 248.063 0.25
249.0102 C11H5ClFN3O+ 1 249.01 0.82
249.0714 C12H9F2N3O+ 1 249.0708 2.29
257.0286 C11H8ClF2N2O+ 1 257.0288 -0.57
259.0247 C11H7ClF3N2+ 1 259.0244 0.88
262.0114 C10H6ClF3N2O+ 1 262.0115 -0.5
264.0333 C12H8ClFN3O+ 1 264.0334 -0.5
268.0688 C12H9F3N3O+ 1 268.0692 -1.64
269.0165 C11H6ClF2N3O+ 1 269.0162 1.16
273.0039 C11H5ClF3N2O+ 1 273.0037 0.79
275.0318 C12H9ClF3NO+ 1 275.0319 -0.41
277.0354 C11H9ClF3N2O+ 1 277.035 1.29
283.0318 C12H8ClF2N3O+ 1 283.0318 -0.05
284.0395 C12H9ClF2N3O+ 1 284.0397 -0.62
304.0457 C12H10ClF3N3O+ 1 304.0459 -0.54
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
54.0339 20072.2 3
58.0287 51816.5 7
63.9948 14244.8 2
69.0446 104083.6 16
70.0525 8699.8 1
75.9948 20536.1 3
81.0447 45775.1 7
82.0288 13479.8 2
87.9948 163942.9 25
89.0025 36239.1 5
90.0104 32014.6 4
97.0396 220076.5 33
99.9948 24647.9 3
102.0104 83598.9 12
102.0274 11035 1
109.0397 7858.2 1
115.0057 94694.2 14
115.0354 12180.5 1
115.9897 106697.8 16
116.0135 19386 2
118.0053 51810.1 7
126.028 14399.4 2
130.0053 13695.5 2
131.0132 124936.8 19
133.0162 13914.4 2
133.0259 10546.6 1
139.0355 7460.5 1
140.0306 176085.3 27
142.0461 19139.3 2
143.0006 217398.7 33
144.0084 105258.7 16
145.0258 39837 6
148.0304 8152 1
151.0354 22825.7 3
156.0613 9388.7 1
158.0175 8984.1 1
160.0368 713782.9 109
161.0447 83551 12
162.0525 26258.3 4
163.0362 13053.4 2
164.0432 92969.9 14
165.051 21410.7 3
167.0057 15145.7 2
167.0303 33124.7 5
167.0413 25866.7 3
168.0255 63570.5 9
172.0366 50974.6 7
172.0553 23352.6 3
173.0322 59495.3 9
173.0509 21880.1 3
173.0633 13522.6 2
174.0523 42955 6
178.0475 72400.8 11
179.0301 7084.5 1
181.0325 6950.3 1
185.0525 8287.8 1
187.0121 8932.6 1
187.0474 23059.4 3
188.0316 6998.8 1
191.0413 8731.5 1
192.0625 155428.7 23
193.0697 317909.8 48
195.0009 13014.7 2
195.0112 8131.2 1
199.0119 13350 2
199.0478 22140 3
200.0621 10639.3 1
201.0461 9092.9 1
201.0702 9013.8 1
202.0535 7668.9 1
206.0407 9928 1
207.0359 9080.1 1
208.0321 8575.1 1
213.0151 10441.7 1
213.0632 9532.2 1
214.0716 6747.7 1
216.0023 15347.4 2
217.9979 13063.3 2
220.0567 16949.6 2
220.0677 16488.1 2
221.0518 21160.6 3
221.0644 9163.5 1
223.0067 13544.4 2
225.003 7270.2 1
227.0425 7120.7 1
228.0383 12914.4 1
228.057 18991.1 2
229.0642 7633.8 1
233.9923 10028.1 1
236.0271 6770.6 1
237.0223 29021.5 4
241.0584 8339.9 1
242.0041 20761.7 3
243.0131 23827.9 3
245.0091 12313.7 1
245.993 8439 1
248.0631 41700.3 6
249.0102 7991.6 1
249.0714 17463.2 2
257.0286 71639.9 11
259.0247 13138 2
262.0114 72881.7 11
264.0333 443886.8 68
268.0688 36425.1 5
269.0165 11149.1 1
273.0039 25265 3
275.0318 8772.6 1
277.0354 17695.9 2
283.0318 82839.3 12
284.0395 6484914 999
304.0457 5084984.5 783
//
