ACCESSION: MSBNK-LCSB-LU103802
RECORD_TITLE: Diflufenzopyr; 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 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 8673
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8670
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 1845007.875
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$SPLASH: splash10-08fr-0940000000-eb4a83aaca8d8163cd67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0443 C5H6NO+ 4 96.0444 -0.99
  121.0398 C6H5N2O+ 2 121.0396 1.01
  124.0393 C6H6NO2+ 4 124.0393 -0.24
  130.0464 C6H6F2N+ 1 130.0463 0.86
  148.0393 C8H6NO2+ 5 148.0393 -0.07
  150.0553 C8H8NO2+ 5 150.055 2
  151.0629 C8H9NO2+ 5 151.0628 0.69
  161.0709 C9H9N2O+ 3 161.0709 -0.01
  162.0662 C8H8N3O+ 4 162.0662 -0.07
  163.0502 C8H7N2O2+ 2 163.0502 -0.02
  180.077 C8H10N3O2+ 4 180.0768 1.1
  188.0455 C9H6N3O2+ 4 188.0455 0.3
  206.0561 C9H8N3O3+ 3 206.056 0.21
  221.1075 C15H13N2+ 1 221.1073 0.82
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  96.0443 3942.5 16
  121.0398 1976 8
  124.0393 3605.7 14
  130.0464 2598.2 10
  148.0393 18428.2 74
  150.0553 8428.8 34
  151.0629 10734.6 43
  161.0709 2251.5 9
  162.0662 245763.3 999
  163.0502 111040.9 451
  180.077 16431.6 66
  188.0455 9519.5 38
  206.0561 196983.8 800
  221.1075 16826.1 68
//