ACCESSION: MSBNK-LCSB-LU103804
RECORD_TITLE: Diflufenzopyr; LC-ESI-QFT; MS2; CE: 60; 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 8618
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8614
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 60
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$FOCUSED_ION: PRECURSOR_INTENSITY 2764388.78125
MS$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$SPLASH: splash10-01ot-3900000000-deea3a2154c2b222e74b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.023 C5H3+ 2 63.0229 1.63
68.0494 C4H6N+ 1 68.0495 -1.59
78.0338 C5H4N+ 3 78.0338 -0.21
80.0495 C5H6N+ 3 80.0495 0.49
90.0338 C6H4N+ 3 90.0338 0.06
92.0494 C6H6N+ 3 92.0495 -0.4
93.0447 C5H5N2+ 2 93.0447 0.06
94.0288 C5H4NO+ 4 94.0287 0.47
96.0444 C5H6NO+ 4 96.0444 0.44
104.0494 C7H6N+ 3 104.0495 -0.32
105.0448 C6H5N2+ 2 105.0447 0.54
106.0288 C6H4NO+ 4 106.0287 0.34
106.0651 C7H8N+ 3 106.0651 0.05
107.0604 C6H7N2+ 2 107.0604 0.18
107.0732 C7H9N+ 3 107.073 1.94
108.0444 C6H6NO+ 4 108.0444 -0.15
110.0601 C6H8NO+ 4 110.06 0.27
112.0394 C5H6NO2+ 4 112.0393 1.03
117.0448 C7H5N2+ 2 117.0447 0.84
118.0526 C7H6N2+ 2 118.0525 0.55
119.0604 C7H7N2+ 2 119.0604 -0.19
120.0444 C7H6NO+ 4 120.0444 -0.12
121.0397 C6H5N2O+ 2 121.0396 0.63
122.0601 C7H8NO+ 4 122.06 0.7
124.0395 C6H6NO2+ 4 124.0393 1.24
130.0465 C6H6F2N+ 1 130.0463 1.57
131.0242 C7H3N2O+ 2 131.024 1.79
132.0443 C8H6NO+ 5 132.0444 -0.31
133.0396 C7H5N2O+ 2 133.0396 -0.38
135.0553 C7H7N2O+ 2 135.0553 0.35
140.0344 C6H6NO3+ 3 140.0342 1.62
144.056 C8H6N3+ 5 144.0556 2.54
145.0396 C8H5N2O+ 2 145.0396 -0.47
146.0475 C8H6N2O+ 2 146.0475 0.28
148.0394 C8H6NO2+ 5 148.0393 0.65
150.0553 C8H8NO2+ 5 150.055 2.2
151.0629 C8H9NO2+ 5 151.0628 0.99
161.0709 C9H9N2O+ 3 161.0709 -0.29
162.0662 C8H8N3O+ 4 162.0662 0.31
163.0502 C8H7N2O2+ 2 163.0502 0.26
188.0456 C9H6N3O2+ 4 188.0455 0.7
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
63.023 2221.4 19
68.0494 6054.9 52
78.0338 9799.9 85
80.0495 11741 102
90.0338 4763.1 41
92.0494 5185 45
93.0447 6386 55
94.0288 1799.4 15
96.0444 114282.6 999
104.0494 12629.7 110
105.0448 4311.1 37
106.0288 4069 35
106.0651 5380.5 47
107.0604 6008.4 52
107.0732 3908.3 34
108.0444 20565.5 179
110.0601 8437.6 73
112.0394 6414.8 56
117.0448 23617.2 206
118.0526 7647.1 66
119.0604 3641.7 31
120.0444 4067.5 35
121.0397 17166.6 150
122.0601 5769.5 50
124.0395 22460.2 196
130.0465 2007.2 17
131.0242 4203.5 36
132.0443 8375.6 73
133.0396 13731.9 120
135.0553 26649 232
140.0344 6251.1 54
144.056 6145.5 53
145.0396 17825.6 155
146.0475 26062.8 227
148.0394 20142.1 176
150.0553 8398 73
151.0629 4133 36
161.0709 4739.7 41
162.0662 99329.6 868
163.0502 73527.5 642
188.0456 3000.6 26
//
