ACCESSION: MSBNK-LCSB-LU103852
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 4297
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4294
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.368 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 333.0805
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5909234.338379
MS$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$SPLASH: splash10-01u0-0900000000-8ee4634ccbf9c393405a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
79.0553 C6H7- 3 79.0553 -0.12
90.0349 C6H4N- 3 90.0349 0.24
104.0506 C7H6N- 3 104.0506 0.63
106.0662 C7H8N- 3 106.0662 0.13
108.0257 C6H3FN- 3 108.0255 1.5
122.0612 C7H8NO- 4 122.0611 0.34
128.0318 C6H4F2N- 1 128.0317 0.38
132.0455 C8H6NO- 5 132.0455 0.19
132.0567 C7H6N3- 3 132.0567 -0.41
134.0724 C7H8N3- 3 134.0724 0.34
148.0405 C8H6NO2- 5 148.0404 0.66
150.0562 C8H8NO2- 5 150.0561 0.89
151.0038 C5HN3O3- 1 151.0023 9.79
154.0109 C7H2F2NO- 4 154.011 -0.32
160.0517 C8H6N3O- 4 160.0516 0.31
178.0623 C8H8N3O2- 4 178.0622 0.33
204.0418 C9H6N3O3- 3 204.0415 1.59
255.0295 C15H3N4O- 3 255.0312 -6.68
256.0383 C15H4N4O- 4 256.0391 -2.95
283.0248 C13H4FN4O3- 1 283.0273 -8.93
284.0327 C13H5FN4O3- 1 284.0351 -8.62
299.0785 C15H9F2N4O- 1 299.075 11.8
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
79.0553 6307.4 7
90.0349 5917.1 6
104.0506 78112.5 92
106.0662 74404.2 87
108.0257 2912.8 3
122.0612 4282.4 5
128.0318 845235.8 999
132.0455 33591.5 39
132.0567 13139.6 15
134.0724 769999.9 910
148.0405 85731.4 101
150.0562 7730.1 9
151.0038 3460.2 4
154.0109 4726 5
160.0517 786751.7 929
178.0623 106384 125
204.0418 4341.3 5
255.0295 13407.9 15
256.0383 3043.8 3
283.0248 13957 16
284.0327 11780.2 13
299.0785 3334.6 3
//
