ACCESSION: MSBNK-LCSB-LU020655
RECORD_TITLE: Norflurazon; LC-ESI-QFT; MS2; CE: 75; 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 4026
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4022
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 8013124.961914
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$SPLASH: splash10-03mr-5910000000-367084aad7e3ab8bfb9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0036 C3N- 1 50.0036 -1.43
  52.0192 C3H2N- 1 52.0193 -1.5
  60.9725 CClN- 1 60.9725 0.74
  64.0067 C3N2- 1 64.0067 0.18
  65.0145 C3HN2- 1 65.0145 0.32
  65.9985 C3NO- 2 65.9985 -0.04
  70.9695 C3Cl- 2 70.9694 2.03
  72.9726 C2ClN- 1 72.9725 1.45
  73.9803 C2HClN- 1 73.9803 0.47
  74.9643 C2ClO- 1 74.9643 0.31
  79.0303 C4H3N2- 2 79.0302 1.3
  80.0016 C3N2O- 2 80.0016 0.1
  87.996 C3H3ClN- 3 87.996 0.34
  100.9911 C3H2ClN2- 2 100.9912 -0.68
  101.9753 C3HClNO- 1 101.9752 0.58
  120.0255 C7H3FN- 3 120.0255 0.3
  122.0038 C9N- 3 122.0036 1.1
  138.0164 C7H2F2N- 3 138.0161 2.33
  142.01 C9HFN- 3 142.0099 1.22
  145.0209 C8H2FN2- 4 145.0207 1.28
  145.0273 C7H4F3- 2 145.0271 1.55
  149.0147 C10HN2- 4 149.0145 0.87
  157.9804 C9HClN- 2 157.9803 0.52
  158.0224 C7H3F3N- 1 158.0223 0.32
  160.038 C7H5F3N- 1 160.038 0.26
  161.0209 C10H3F2- 4 161.0208 0.59
  162.0161 C9H2F2N- 3 162.0161 0.25
  165.0272 C8H3F2N2- 4 165.027 1.62
  169.0209 C10H2FN2- 4 169.0207 0.63
  177.9866 C9H2ClFN- 2 177.9865 0.44
  182.0222 C9H3F3N- 1 182.0223 -0.37
  185.0332 C8H4F3N2- 1 185.0332 0.04
  195.9972 C9H4ClFNO- 2 195.9971 0.5
  197.9929 C9H3ClF2N- 3 197.9928 0.58
  204.0141 C10H2F2N2O- 5 204.0141 0.07
  209.0334 C10H4F3N2- 2 209.0332 1
  216.0037 C9H5ClF2NO- 4 216.0033 1.78
  217.9989 C9H4ClF3N- 2 217.999 -0.25
  224.0203 C10H3F3N2O- 4 224.0203 0.05
  230.9948 C9H3ClF3N2- 2 230.9942 2.55
  252.0392 C11H5F3N3O- 1 252.039 0.78
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  50.0036 11530 55
  52.0192 22292.6 107
  60.9725 7547.8 36
  64.0067 50273.1 242
  65.0145 68018.6 328
  65.9985 19947.1 96
  70.9695 4898.2 23
  72.9726 7017.4 33
  73.9803 77170.4 372
  74.9643 60668.8 292
  79.0303 7145.5 34
  80.0016 2290.9 11
  87.996 86632 417
  100.9911 4192.6 20
  101.9753 2759.5 13
  120.0255 10303.4 49
  122.0038 6930.8 33
  138.0164 3041 14
  142.01 5911.9 28
  145.0209 43843.6 211
  145.0273 19060.4 91
  149.0147 11502.7 55
  157.9804 27688.5 133
  158.0224 6027.9 29
  160.038 182700.2 881
  161.0209 3055.3 14
  162.0161 6112.8 29
  165.0272 5428.7 26
  169.0209 16056.9 77
  177.9866 207159.8 999
  182.0222 3544.7 17
  185.0332 82687.6 398
  195.9972 35498.1 171
  197.9929 26789.7 129
  204.0141 12614.7 60
  209.0334 6906.5 33
  216.0037 7641.4 36
  217.9989 39936.8 192
  224.0203 25051.2 120
  230.9948 5462.8 26
  252.0392 2303.1 11
//