ACCESSION: MSBNK-LCSB-LU020651
RECORD_TITLE: Norflurazon; LC-ESI-QFT; MS2; CE: 15; 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 4018
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4016
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 8979368.738281
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$SPLASH: splash10-0udi-0019000000-55affda92ce9676dbee1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.9644 C2ClO- 1 74.9643 0.92
  79.0302 C4H3N2- 2 79.0302 -0.05
  87.9959 C3H3ClN- 3 87.996 -0.52
  115.0069 C4H4ClN2- 3 115.0068 0.07
  185.0331 C8H4F3N2- 1 185.0332 -0.37
  217.9989 C9H4ClF3N- 2 217.999 -0.32
  224.0205 C10H3F3N2O- 4 224.0203 0.94
  252.0385 C11H5F3N3O- 1 252.039 -2.07
  275.0207 C11H7ClF3N2O- 1 275.0204 0.9
  302.0313 C12H8ClF3N3O- 1 302.0313 -0.26
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  74.9644 6460.9 1
  79.0302 33614.2 6
  87.9959 38364.8 7
  115.0069 51840.5 10
  185.0331 40601.2 8
  217.9989 550022 109
  224.0205 7086.6 1
  252.0385 13810.1 2
  275.0207 44551.7 8
  302.0313 5032855 999
//