ACCESSION: MSBNK-Eawag-EQ00355009
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 180%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 % (nominal)
AC$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$SPLASH: splash10-03di-9000000000-68cf265439709cf297bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 1.11
  62.0152 C5H2+ 1 62.0151 1.03
  63.023 C5H3+ 1 63.0229 0.61
  74.0152 C6H2+ 1 74.0151 0.88
  75.023 C6H3+ 1 75.0229 1.51
  93.0136 C6H2F+ 1 93.0135 0.89
  99.0104 C7HN+ 1 99.0104 0.81
  100.0183 C7H2N+ 1 100.0182 0.79
  113.0197 C6H3F2+ 1 113.0197 -0.33
  141.0261 C6H3F2N2+ 1 141.0259 1.32
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  57.0136 265369.4 38
  62.0152 1110043.9 161
  63.023 6848131 999
  74.0152 1036419.4 151
  75.023 154587.5 22
  93.0136 833628.2 121
  99.0104 499503.8 72
  100.0183 552493.7 80
  113.0197 212414.8 30
  141.0261 387973.8 56
//