ACCESSION: MSBNK-LCSB-LU103805
RECORD_TITLE: Diflufenzopyr; LC-ESI-QFT; MS2; CE: 75; 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 8595
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8591
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 2251979.25
MS$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$SPLASH: splash10-0002-7900000000-cb1b27be5f054c10a412
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 0.05
52.0184 C3H2N+ 1 52.0182 4.28
56.0496 C3H6N+ 1 56.0495 1.67
63.0229 C5H3+ 2 63.0229 0.12
65.0386 C5H5+ 2 65.0386 0.72
67.0178 C4H3O+ 1 67.0178 0.12
68.0494 C4H6N+ 1 68.0495 -0.8
78.0339 C5H4N+ 3 78.0338 0.48
79.0416 C5H5N+ 2 79.0417 -1.01
80.0495 C5H6N+ 3 80.0495 0.11
81.0335 C5H5O+ 3 81.0335 0.04
90.0339 C6H4N+ 3 90.0338 1.34
92.0496 C6H6N+ 3 92.0495 1.18
93.0448 C5H5N2+ 2 93.0447 1.21
94.029 C5H4NO+ 3 94.0287 3.07
95.0366 C5H5NO+ 4 95.0366 0.57
95.0492 C6H7O+ 3 95.0491 1.03
96.0444 C5H6NO+ 4 96.0444 0.6
104.0495 C7H6N+ 3 104.0495 0.48
105.0447 C6H5N2+ 2 105.0447 0.18
106.0289 C6H4NO+ 4 106.0287 1.71
106.0652 C7H8N+ 3 106.0651 0.69
107.0605 C6H7N2+ 2 107.0604 1.11
108.0445 C6H6NO+ 4 108.0444 0.63
110.0602 C6H8NO+ 4 110.06 1.11
111.0315 C5H5NO2+ 4 111.0315 0.59
112.0394 C5H6NO2+ 4 112.0393 0.56
117.0448 C7H5N2+ 2 117.0447 1.03
118.0526 C7H6N2+ 2 118.0525 0.16
119.0605 C7H7N2+ 2 119.0604 1.09
120.0445 C7H6NO+ 4 120.0444 1.03
121.0397 C6H5N2O+ 2 121.0396 0.63
122.06 C7H8NO+ 4 122.06 -0.3
124.0394 C6H6NO2+ 4 124.0393 0.93
130.0463 C6H6F2N+ 1 130.0463 0.51
131.0241 C7H3N2O+ 2 131.024 0.97
132.0446 C8H6NO+ 5 132.0444 1.43
133.0398 C7H5N2O+ 2 133.0396 1
135.0554 C7H7N2O+ 2 135.0553 0.8
140.0342 C6H6NO3+ 3 140.0342 -0.45
145.0398 C8H5N2O+ 3 145.0396 1.32
146.0476 C8H6N2O+ 2 146.0475 0.59
148.0395 C8H6NO2+ 5 148.0393 1.27
150.0554 C8H8NO2+ 5 150.055 3.02
151.0629 C8H9NO2+ 5 151.0628 1.1
161.0714 C9H9N2O+ 3 161.0709 3.02
162.0663 C8H8N3O+ 5 162.0662 0.78
163.0504 C8H7N2O2+ 2 163.0502 1.1
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
51.0229 2107.4 13
52.0184 1528.9 9
56.0496 3263.2 21
63.0229 3988.4 25
65.0386 7994 51
67.0178 3401.7 22
68.0494 8549.4 55
78.0339 19338.7 125
79.0416 3794.9 24
80.0495 21405.1 139
81.0335 1997.8 12
90.0339 18397.7 119
92.0496 7080.7 45
93.0448 13795.4 89
94.029 2816.6 18
95.0366 3737.8 24
95.0492 3091.4 20
96.0444 153789 999
104.0495 18067.8 117
105.0447 5320.1 34
106.0289 2141.1 13
106.0652 10413.9 67
107.0605 8945.5 58
108.0445 20459.7 132
110.0602 13440.1 87
111.0315 3444 22
112.0394 14180.6 92
117.0448 29029.1 188
118.0526 24567.5 159
119.0605 4934.4 32
120.0445 3425.2 22
121.0397 12493.5 81
122.06 3043.9 19
124.0394 13024.1 84
130.0463 3384.6 21
131.0241 4228.9 27
132.0446 4371.3 28
133.0398 10083.2 65
135.0554 24658.1 160
140.0342 2038.5 13
145.0398 10890.7 70
146.0476 24335.9 158
148.0395 9864.4 64
150.0554 2517.5 16
151.0629 2045.4 13
161.0714 3683.6 23
162.0663 29167.7 189
163.0504 18739.9 121
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