ACCESSION: MSBNK-Eawag-EQ00355007
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-01ox-3900000000-23677e03b1f4768de117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.015 C5H2+ 1 62.0151 -0.94
  63.0229 C5H3+ 1 63.0229 0.37
  75.0231 C6H3+ 1 75.0229 1.91
  93.0135 C6H2F+ 1 93.0135 0.15
  100.0182 C7H2N+ 1 100.0182 0.71
  111.0241 C6H4FO+ 2 111.0241 0.04
  113.0198 C6H3F2+ 1 113.0197 0.28
  118.0287 C7H4NO+ 2 118.0287 -0.22
  120.0245 C7H3FN+ 1 120.0244 0.75
  131.0303 C6H5F2O+ 2 131.0303 0.15
  140.0306 C7H4F2N+ 1 140.0306 -0.04
  141.0144 C7H3F2O+ 1 141.0146 -1.69
  141.0262 C6H3F2N2+ 1 141.0259 2.18
  148.0306 C4H5F5+ 2 148.0306 0.18
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  62.015 136281.4 26
  63.0229 4192328.5 802
  75.0231 84693.4 16
  93.0135 442400.6 84
  100.0182 558492.6 106
  111.0241 369126.3 70
  113.0198 1513367 289
  118.0287 66698.9 12
  120.0245 180172 34
  131.0303 499107.1 95
  140.0306 98827.9 18
  141.0144 3608857.8 691
  141.0262 5216920.5 999
  148.0306 374327.1 71
//
