ACCESSION: MSBNK-Eawag-EQ00355052
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 52-522
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 13.204 min
MS$FOCUSED_ION: BASE_PEAK 491.0054
MS$FOCUSED_ION: PRECURSOR_M/Z 491.005
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$SPLASH: splash10-053r-5109200000-546ccdbb8280f8f17cab
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9907 CF3O- 1 84.9907 0.46
  113.0213 C6H3F2- 1 113.0208 3.87
  162.9824 C3F5O2- 4 162.9824 0.03
  167.986 C7H3ClNO2- 3 167.9858 1.3
  305.0137 C14H7ClFN2O3- 7 305.0135 0.8
  307.9923 C9H3F7O4- 7 307.9925 -0.71
  332.9881 C10H4ClF6N2O2- 7 332.9871 3.07
  470.9998 C17H7ClF7N2O4- 1 470.9988 2.05
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  84.9907 3627426.8 999
  113.0213 299616.4 82
  162.9824 373502.5 102
  167.986 307760.5 84
  305.0137 3073914.5 846
  307.9923 1404520.8 386
  332.9881 989115.6 272
  470.9998 1469063.1 404
//
