ACCESSION: MSBNK-Eawag-EQ00355006
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 90%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3550
CH$NAME: Novaluron
CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H9ClF8N2O4
CH$EXACT_MASS: 492.0123102
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2)OC(C(OC(F)(F)F)F)(F)F)Cl)F
CH$IUPAC: InChI=1S/C17H9ClF8N2O4/c18-8-6-7(4-5-11(8)31-16(22,23)14(21)32-17(24,25)26)27-15(30)28-13(29)12-9(19)2-1-3-10(12)20/h1-6,14H,(H2,27,28,29,30)
CH$LINK: CAS 116714-46-6
CH$LINK: CHEBI 39385
CH$LINK: KEGG C18875
CH$LINK: PUBCHEM CID:93541
CH$LINK: INCHIKEY NJPPVKZQTLUDBO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 84442
AC$INSTRUMENT: Exploris 240 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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-524
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.215 min
MS$FOCUSED_ION: BASE_PEAK 515.0024
MS$FOCUSED_ION: PRECURSOR_M/Z 493.0196
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-0006-0900000000-cd4fc8e5a6bcacb868b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0229 C5H3+ 1 63.0229 -0.06
  111.0243 C6H4FO+ 2 111.0241 1.69
  113.0197 C6H3F2+ 1 113.0197 0.07
  131.0302 C6H5F2O+ 2 131.0303 -0.9
  140.0307 C7H4F2N+ 1 140.0306 0.62
  141.0144 C7H3F2O+ 1 141.0146 -1.91
  141.0262 C6H3F2N2+ 1 141.0259 2.4
  148.0304 C4H5F5+ 3 148.0306 -1.16
  158.0413 C7H6F2NO+ 2 158.0412 0.92
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  63.0229 486198.4 33
  111.0243 213948.5 14
  113.0197 480273 32
  131.0302 243776.1 16
  140.0307 494688.8 33
  141.0144 14628860 999
  141.0262 2523441.2 172
  148.0304 419440.9 28
  158.0413 230737.9 15
//
