ACCESSION: MSBNK-LCSB-LU020654
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 4017
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4015
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.609 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 179.0714
MS$FOCUSED_ION: PRECURSOR_M/Z 302.0313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9999964.94043
MS$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$SPLASH: splash10-0170-5950000000-6a988827852760957ba1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -0.52
52.0192 C3H2N- 1 52.0193 -1.87
60.9725 CClN- 1 60.9725 0.37
64.0067 C3N2- 1 64.0067 -0.3
65.0145 C3HN2- 1 65.0145 0.2
65.9985 C3NO- 2 65.9985 0.08
70.9695 C3Cl- 2 70.9694 1.17
72.9724 C2ClN- 1 72.9725 -1.59
73.9803 C2HClN- 1 73.9803 0.26
74.9643 C2ClO- 1 74.9643 0.21
79.0302 C4H3N2- 2 79.0302 0.24
80.0017 C3N2O- 2 80.0016 0.96
87.996 C3H3ClN- 3 87.996 0.26
100.9912 C3H2ClN2- 2 100.9912 0.31
101.9753 C3HClNO- 1 101.9752 0.36
120.0254 C7H3FN- 3 120.0255 -0.65
122.0033 C9N- 2 122.0036 -2.65
138.0162 C7H2F2N- 3 138.0161 1.01
142.0097 C9HFN- 3 142.0099 -1.36
145.0208 C8H2FN2- 4 145.0207 0.33
145.0271 C7H4F3- 2 145.0271 0.39
149.0147 C10HN2- 4 149.0145 1.28
157.9803 C9HClN- 2 157.9803 -0.26
158.0225 C7H3F3N- 1 158.0223 1
160.038 C7H5F3N- 1 160.038 0.07
161.0211 C10H3F2- 4 161.0208 1.92
162.0162 C9H2F2N- 3 162.0161 0.91
165.0271 C8H3F2N2- 4 165.027 0.7
169.0208 C10H2FN2- 4 169.0207 0.27
177.9866 C9H2ClFN- 2 177.9865 0.19
182.0221 C9H3F3N- 1 182.0223 -1.21
185.0332 C8H4F3N2- 1 185.0332 -0.13
189.0271 C10H3F2N2- 4 189.027 0.87
195.9971 C9H4ClFNO- 2 195.9971 0.19
197.9928 C9H3ClF2N- 3 197.9928 0.43
204.0143 C10H2F2N2O- 5 204.0141 1.12
209.0332 C10H4F3N2- 2 209.0332 -0.24
211.0494 C10H6F3N2- 1 211.0489 2.46
212.0444 C9H5F3N3- 2 212.0441 1.25
216.0033 C9H5ClF2NO- 3 216.0033 0.02
217.999 C9H4ClF3N- 2 217.999 -0.04
224.0204 C10H3F3N2O- 4 224.0203 0.26
230.9945 C9H3ClF3N2- 2 230.9942 1.03
245.0103 C10H5ClF3N2- 1 245.0099 1.71
251.0308 C11H4F3N3O- 1 251.0312 -1.48
252.0395 C11H5F3N3O- 1 252.039 1.75
258.9888 C10H3ClF3N2O- 1 258.9891 -1.29
286.0002 C11H4ClF3N3O- 1 286 0.58
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
50.0036 4606.5 12
52.0192 19038.6 49
60.9725 4279.7 11
64.0067 62445.2 162
65.0145 79824.2 208
65.9985 23662.4 61
70.9695 6407.8 16
72.9724 9702.6 25
73.9803 69566.7 181
74.9643 74809.6 195
79.0302 23906 62
80.0017 2397.5 6
87.996 235006.7 613
100.9912 5351 13
101.9753 7188.5 18
120.0254 4325.1 11
122.0033 2470.5 6
138.0162 3541.5 9
142.0097 3155.7 8
145.0208 24735.7 64
145.0271 13111.4 34
149.0147 5594 14
157.9803 6550.7 17
158.0225 7942.7 20
160.038 172504.8 450
161.0211 3114.2 8
162.0162 8200.1 21
165.0271 5626.4 14
169.0208 34073.8 88
177.9866 342429 893
182.0221 9126.4 23
185.0332 169954.5 443
189.0271 4336.6 11
195.9971 89871 234
197.9928 96478.5 251
204.0143 9443.6 24
209.0332 35031.1 91
211.0494 3031.9 7
212.0444 1928.9 5
216.0033 38547.4 100
217.999 382864.7 999
224.0204 72524.1 189
230.9945 5731.9 14
245.0103 2301.2 6
251.0308 2291.5 5
252.0395 17417.1 45
258.9888 5723.4 14
286.0002 6581.7 17
//
