ACCESSION: MSBNK-LCSB-LU103855
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 4282
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4280
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.368 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 8269893.894531
MS$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$SPLASH: splash10-004i-1900000000-755b8bf1191fb6c1aab7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0033 C4HO- 1 65.0033 0.79
65.9986 C3NO- 1 65.9985 1.16
79.0554 C6H7- 3 79.0553 0.46
87.0115 C6HN- 3 87.0114 0.19
88.0193 C6H2N- 3 88.0193 0.26
90.0349 C6H4N- 3 90.0349 -0.44
91.0302 C5H3N2- 2 91.0302 0.43
93.0459 C5H5N2- 2 93.0458 0.99
102.035 C7H4N- 3 102.0349 0.66
103.0302 C6H3N2- 2 103.0302 0.08
104.0506 C7H6N- 3 104.0506 0.49
106.0663 C7H8N- 3 106.0662 0.78
108.0255 C6H3FN- 3 108.0255 0.23
122.0613 C7H8NO- 4 122.0611 1.59
128.0317 C6H4F2N- 1 128.0317 0.14
132.0567 C7H6N3- 3 132.0567 -0.17
134.0724 C7H8N3- 3 134.0724 0.23
148.0405 C8H6NO2- 5 148.0404 0.97
160.0516 C8H6N3O- 4 160.0516 -0.07
178.0624 C8H8N3O2- 4 178.0622 1.01
227.0352 C14H3N4- 4 227.0363 -4.82
255.0297 C15H3N4O- 4 255.0312 -5.84
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
65.0033 4157.2 4
65.9986 1939.6 2
79.0554 57424.2 67
87.0115 5823.1 6
88.0193 181342.9 214
90.0349 5375 6
91.0302 4055.1 4
93.0459 2539.1 3
102.035 16308.5 19
103.0302 7600 8
104.0506 44853.4 53
106.0663 20754.5 24
108.0255 209015.9 247
122.0613 3041.4 3
128.0317 843853.1 999
132.0567 35891.7 42
134.0724 8595.4 10
148.0405 2925.4 3
160.0516 127257.5 150
178.0624 9816.9 11
227.0352 6601.7 7
255.0297 3898.6 4
//
