ACCESSION: MSBNK-LCSB-LU020653
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 4060
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4056
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.609 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 11905569.85449
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$SPLASH: splash10-014i-3390000000-c66ed21d854b94943d59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0192 C3H2N- 1 52.0193 -1.06
  64.0067 C3N2- 1 64.0067 -0.18
  65.0145 C3HN2- 1 65.0145 -0.27
  65.9985 C3NO- 2 65.9985 -0.27
  72.9726 C2ClN- 1 72.9725 1.45
  73.9803 C2HClN- 1 73.9803 0.06
  74.9643 C2ClO- 1 74.9643 0.21
  79.0302 C4H3N2- 2 79.0302 0.24
  80.0015 C3N2O- 2 80.0016 -1.04
  87.996 C3H3ClN- 3 87.996 0.08
  101.9752 C3HClNO- 1 101.9752 -0.39
  115.0068 C4H4ClN2- 3 115.0068 -0.13
  128.9861 C4H2ClN2O- 1 128.9861 -0.08
  145.0207 C8H2FN2- 4 145.0207 -0.41
  160.038 C7H5F3N- 1 160.038 0.17
  165.0268 C8H3F2N2- 4 165.027 -0.87
  169.0206 C10H2FN2- 4 169.0207 -1
  177.9866 C9H2ClFN- 2 177.9865 0.27
  182.0225 C9H3F3N- 1 182.0223 0.97
  185.0332 C8H4F3N2- 1 185.0332 -0.04
  189.0268 C10H3F2N2- 4 189.027 -1.07
  195.9971 C9H4ClFNO- 2 195.9971 -0.2
  197.9928 C9H3ClF2N- 3 197.9928 -0.03
  209.0332 C10H4F3N2- 2 209.0332 -0.02
  211.0489 C10H6F3N2- 1 211.0489 0.08
  212.0446 C9H5F3N3- 2 212.0441 2.26
  216.0033 C9H5ClF2NO- 3 216.0033 -0.12
  217.9989 C9H4ClF3N- 2 217.999 -0.39
  224.0203 C10H3F3N2O- 4 224.0203 -0.15
  239.0442 C11H6F3N2O- 1 239.0438 1.65
  245.01 C10H5ClF3N2- 1 245.0099 0.47
  251.0314 C11H4F3N3O- 1 251.0312 0.71
  252.0389 C11H5F3N3O- 1 252.039 -0.62
  258.9892 C10H3ClF3N2O- 1 258.9891 0.12
  286.0001 C11H4ClF3N3O- 1 286 0.04
  302.0314 C12H8ClF3N3O- 1 302.0313 0.25
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  52.0192 9069 6
  64.0067 49134 32
  65.0145 56740.7 37
  65.9985 14754.2 9
  72.9726 8984.3 5
  73.9803 18121.4 12
  74.9643 62417.2 41
  79.0302 75470.9 50
  80.0015 3386.4 2
  87.996 440062.2 293
  101.9752 10254.6 6
  115.0068 8843.3 5
  128.9861 10361 6
  145.0207 3884.3 2
  160.038 61381.2 40
  165.0268 3149.7 2
  169.0206 23576 15
  177.9866 161744.1 107
  182.0225 9181.1 6
  185.0332 212670.4 141
  189.0268 4160.9 2
  195.9971 70650.2 47
  197.9928 113118.4 75
  209.0332 104646.3 69
  211.0489 9532.3 6
  212.0446 4567.8 3
  216.0033 39885.7 26
  217.9989 1497551 999
  224.0203 90622.9 60
  239.0442 4984.8 3
  245.01 11082.2 7
  251.0314 8992.1 5
  252.0389 40014.8 26
  258.9892 3537 2
  286.0001 18483.5 12
  302.0314 65237.1 43
//