ACCESSION: MSBNK-LCSB-LU020602
RECORD_TITLE: Norflurazon; LC-ESI-QFT; MS2; CE: 30; 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 8613
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8609
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 15679267.875
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$SPLASH: splash10-0udi-0019000000-dc304bf797d9c86dc5dd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0396 C4H5N2O+ 2 97.0396 -0.57
  160.0366 C7H5F3N+ 1 160.0369 -1.62
  284.0396 C12H9ClF2N3O+ 1 284.0397 -0.19
  304.0457 C12H10ClF3N3O+ 1 304.0459 -0.54
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  97.0396 23859.9 1
  160.0366 29818.6 1
  284.0396 2094250.9 128
  304.0457 16315040 999
//