ACCESSION: MSBNK-LCSB-LU033251
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 332
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5349
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5348
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Novaluron
CH$NAME: N-[[3-chloro-4-[1,1,2-trifluoro-2-(trifluoromethoxy)ethoxy]phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₉ClF₈N₂O₄
CH$EXACT_MASS: 492.0123
CH$SMILES: FC(OC(F)(F)F)C(F)(F)OC1=C(Cl)C=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.982 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 183.0582
MS$FOCUSED_ION: PRECURSOR_M/Z 491.005
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 18854681.14063
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 2.99.2

PK$SPLASH: splash10-0ab9-0506900000-9994d8b553f4fadd4168
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.9907 CF3O- 1 84.9907 0.07
  93.0146 C6H2F- 2 93.0146 0.39
  113.0207 C6H3F2- 2 113.0208 -0.76
  156.0267 C7H4F2NO- 7 156.0266 0.29
  162.9824 C3F5O2- 9 162.9824 0.27
  167.9857 C7H3ClNO2- 9 167.9858 -0.27
  305.0135 C14H7ClFN2O3- 21 305.0135 0.17
  307.9919 C9H5ClF6NO2- 21 307.9918 0.12
  332.9872 C10H4ClF6N2O2- 14 332.9871 0.17
  427.9933 C16H6ClF7NO3- 3 427.993 0.62
  435.0225 C17H6F7N2O4- 1 435.0221 0.85
  450.9926 C17H6ClF6N2O4- 4 450.9926 0.11
  470.9986 C17H7ClF7N2O4- 1 470.9988 -0.34
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  84.9907 259905.7 83
  93.0146 4654.3 1
  113.0207 23475.9 7
  156.0267 1555534.1 499
  162.9824 209523.4 67
  167.9857 67274.2 21
  305.0135 1326181.2 425
  307.9919 566538.9 181
  332.9872 280620.9 90
  427.9933 27527.3 8
  435.0225 44871.9 14
  450.9926 60174.9 19
  470.9986 3111196 999
//