ACCESSION: MSBNK-LCSB-LU103803
RECORD_TITLE: Diflufenzopyr; 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 1038
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 8648
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8644
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Diflufenzopyr
CH$NAME: 2-[(E)-N-[(3,5-difluorophenyl)carbamoylamino]-C-methylcarbonimidoyl]pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₂F₂N₄O₃
CH$EXACT_MASS: 334.0877
CH$SMILES: C\C(=N/NC(=O)NC1=CC(F)=CC(F)=C1)C1=NC=CC=C1C(O)=O
CH$IUPAC: InChI=1S/C15H12F2N4O3/c1-8(13-12(14(22)23)3-2-4-18-13)20-21-15(24)19-11-6-9(16)5-10(17)7-11/h2-7H,1H3,(H,22,23)(H2,19,21,24)/b20-8+
CH$LINK: CAS 109293-97-2
CH$LINK: PUBCHEM CID:6125184
CH$LINK: INCHIKEY IRJQWZWMQCVOLA-DNTJNYDQSA-N
CH$LINK: CHEMSPIDER 4816775

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 16.398 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 335.095
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 2806478.25
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$SPLASH: splash10-03di-0900000000-459eb83d36e0879db2ed
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0339 C5H4N+ 3 78.0338 0.97
  80.0496 C5H6N+ 3 80.0495 1.44
  96.0445 C5H6NO+ 4 96.0444 0.92
  104.0497 C7H6N+ 3 104.0495 2.46
  106.029 C6H4NO+ 4 106.0287 2.07
  107.0604 C6H7N2+ 2 107.0604 0.33
  107.073 C7H9N+ 3 107.073 0.23
  108.0444 C6H6NO+ 4 108.0444 0.06
  110.0601 C6H8NO+ 4 110.06 0.62
  117.0449 C7H5N2+ 2 117.0447 1.36
  119.0604 C7H7N2+ 2 119.0604 0.58
  121.0397 C6H5N2O+ 2 121.0396 0.82
  122.0603 C7H8NO+ 4 122.06 2.01
  124.0394 C6H6NO2+ 4 124.0393 0.99
  130.0467 C6H6F2N+ 2 130.0463 3.21
  132.0445 C8H6NO+ 5 132.0444 0.73
  133.0398 C7H5N2O+ 2 133.0396 1.46
  135.0554 C7H7N2O+ 2 135.0553 0.91
  140.0347 C6H6NO3+ 3 140.0342 3.47
  144.0559 C8H6N3+ 4 144.0556 2.12
  145.0395 C8H5N2O+ 2 145.0396 -1.1
  146.0477 C8H6N2O+ 3 146.0475 1.32
  148.0395 C8H6NO2+ 5 148.0393 1.07
  150.0553 C8H8NO2+ 5 150.055 2.41
  151.0628 C8H9NO2+ 5 151.0628 0.09
  161.0711 C9H9N2O+ 3 161.0709 1.13
  162.0663 C8H8N3O+ 5 162.0662 0.87
  163.0503 C8H7N2O2+ 2 163.0502 0.64
  206.0562 C9H8N3O3+ 3 206.056 0.95
  221.1076 C15H13N2+ 1 221.1073 1.37
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  78.0339 2781.9 14
  80.0496 2070.8 11
  96.0445 34517.9 183
  104.0497 5421.7 28
  106.029 2070.7 11
  107.0604 3300.7 17
  107.073 2686.3 14
  108.0444 12459.1 66
  110.0601 2446.7 13
  117.0449 5332.3 28
  119.0604 4447.3 23
  121.0397 12767 67
  122.0603 3262.7 17
  124.0394 14423.9 76
  130.0467 2044.1 10
  132.0445 8492.1 45
  133.0398 3970.7 21
  135.0554 11922.2 63
  140.0347 3287.5 17
  144.0559 6480.9 34
  145.0395 10321.3 54
  146.0477 6547.9 34
  148.0395 22364.5 119
  150.0553 13554.4 72
  151.0628 14776 78
  161.0711 4207.7 22
  162.0663 187701.5 999
  163.0503 158755.7 844
  206.0562 34249.3 182
  221.1076 5860.2 31
//