ACCESSION: MSBNK-LCSB-LU033253
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 45; 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 5340
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5338
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 45
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$FOCUSED_ION: PRECURSOR_INTENSITY 16118147.83203
MS$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$SPLASH: splash10-001i-9300000000-7531f122420bd3ccfd04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9958 CF3- 1 68.9958 0.05
82.9694 C4Cl- 2 82.9694 0.17
84.9906 CF3O- 1 84.9907 -0.28
93.0146 C6H2F- 2 93.0146 0.07
113.0208 C6H3F2- 3 113.0208 -0.08
132.0091 C7H2NO2- 5 132.0091 -0.31
134.0285 C7H3FN2- 4 134.0286 -0.21
136.0204 C7H3FNO- 6 136.0204 -0.34
140.9987 C6H4ClNO- 8 140.9987 -0.12
146.9877 C3F5O- 7 146.9875 1.41
150.0235 C7H3FN2O- 9 150.0235 0.37
156.0021 C7H4ClFN- 9 156.0022 -0.76
162.9824 C3F5O2- 9 162.9824 0.08
165.9939 C7H3ClN2O- 9 165.9939 -0.44
167.9857 C7H3ClNO2- 9 167.9858 -0.18
216.0463 C4H8F6NO2- 6 216.0465 -0.84
260.9996 C5H6ClF6NO2- 21 260.9997 -0.21
269.0363 C6H7F6N2O3- 10 269.0366 -1.36
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
68.9958 39820.7 18
82.9694 6389.6 3
84.9906 2117053.2 999
93.0146 77827.5 36
113.0208 346159 163
132.0091 3822.4 1
134.0285 9364 4
136.0204 4903.8 2
140.9987 219472.1 103
146.9877 3456.1 1
150.0235 2896.8 1
156.0021 8694.3 4
162.9824 59352.7 28
165.9939 133065.1 62
167.9857 72710.8 34
216.0463 5107.3 2
260.9996 22721.6 10
269.0363 17182.3 8
//
