ACCESSION: MSBNK-Eawag-EQ00355008
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-03di-9400000000-85059c77344eb03e4344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 1.44
  62.0152 C5H2+ 1 62.0151 1.4
  63.023 C5H3+ 1 63.0229 0.85
  74.0152 C6H2+ 1 74.0151 1.08
  75.0229 C6H3+ 1 75.0229 0.18
  93.0136 C6H2F+ 1 93.0135 1.3
  99.0104 C7HN+ 1 99.0104 0.58
  100.0183 C7H2N+ 1 100.0182 0.94
  111.024 C6H4FO+ 1 111.0241 -0.72
  113.0199 C6H3F2+ 1 113.0197 1.22
  118.0288 C7H4NO+ 2 118.0287 0.75
  120.0246 C7H3FN+ 1 120.0244 1.58
  131.0304 C6H5F2O+ 2 131.0303 0.96
  141.0144 C7H3F2O+ 1 141.0146 -1.91
  141.0262 C6H3F2N2+ 1 141.0259 2.08
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0136 169043.1 22
  62.0152 505295.3 67
  63.023 7431468.5 999
  74.0152 426905.3 57
  75.0229 157144.4 21
  93.0136 876967.1 117
  99.0104 245154.4 32
  100.0183 885230 119
  111.024 111942.1 15
  113.0199 891847.1 119
  118.0288 78809.3 10
  120.0246 89073.6 11
  131.0304 220962.1 29
  141.0144 347311.4 46
  141.0262 2053827.2 276
//
