ACCESSION: MSBNK-LCSB-LU033252
RECORD_TITLE: Novaluron; LC-ESI-QFT; MS2; CE: 30; 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 5418
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5414
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 15699609.11621
MS$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$SPLASH: splash10-001i-9305000000-42c81c41a73599286363
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9957 CF3- 1 68.9958 -0.51
73.0081 C6H- 1 73.0084 -3.24
82.9695 C4Cl- 2 82.9694 0.82
84.9907 CF3O- 1 84.9907 0.25
93.0146 C6H2F- 2 93.0146 -0.51
113.0209 C6H3F2- 3 113.0208 0.46
136.0206 C7H3FNO- 6 136.0204 1.46
140.9987 C6H4ClNO- 8 140.9987 -0.23
156.0023 C7H4ClFN- 10 156.0022 0.91
156.0268 C7H4F2NO- 7 156.0266 0.77
162.9825 C3F5O2- 9 162.9824 0.36
165.9938 C7H3ClN2O- 9 165.9939 -0.99
167.9857 C7H3ClNO2- 9 167.9858 -0.18
260.9996 C5H6ClF6NO2- 21 260.9997 -0.21
269.0364 C6H7F6N2O3- 10 269.0366 -1.02
305.0136 C14H7ClFN2O3- 21 305.0135 0.27
307.9919 C9H5ClF6NO2- 21 307.9918 0.22
332.9872 C10H4ClF6N2O2- 14 332.9871 0.35
427.9928 C16H6ClF7NO3- 3 427.993 -0.52
435.0219 C17H6F7N2O4- 1 435.0221 -0.62
450.992 C17H6ClF6N2O4- 3 450.9926 -1.31
470.9988 C17H7ClF7N2O4- 1 470.9988 -0.08
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
68.9957 17977.4 11
73.0081 2346.2 1
82.9695 4100.8 2
84.9907 1498427.1 999
93.0146 12107.9 8
113.0209 160634.3 107
136.0206 12594.9 8
140.9987 47389.2 31
156.0023 5360.8 3
156.0268 105085.2 70
162.9825 109472.7 72
165.9938 24142 16
167.9857 103757.7 69
260.9996 17996.8 11
269.0364 17740 11
305.0136 568037.8 378
307.9919 130539.2 87
332.9872 215466.9 143
427.9928 26514.3 17
435.0219 3720.3 2
450.992 5417.2 3
470.9988 57645.6 38
//
