ACCESSION: MSBNK-LCSB-LU103854
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 4253
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4249
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.368 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 9265455.439453
MS$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$SPLASH: splash10-004i-0900000000-7fa6526f5947ee15d0ec
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
76.0192 C5H2N- 2 76.0193 -0.95
79.0553 C6H7- 3 79.0553 0.17
88.0193 C6H2N- 3 88.0193 0.35
90.0349 C6H4N- 3 90.0349 -0.44
93.0458 C5H5N2- 2 93.0458 0.09
102.035 C7H4N- 3 102.0349 0.36
103.0302 C6H3N2- 2 103.0302 0.23
104.0506 C7H6N- 3 104.0506 0.27
106.0662 C7H8N- 3 106.0662 -0.3
108.0255 C6H3FN- 3 108.0255 -0.12
122.0612 C7H8NO- 4 122.0611 0.28
128.0317 C6H4F2N- 1 128.0317 0.03
132.0456 C8H6NO- 5 132.0455 0.54
132.0567 C7H6N3- 3 132.0567 -0.52
134.0724 C7H8N3- 3 134.0724 0.23
148.0406 C8H6NO2- 5 148.0404 1.17
151.0039 C5HN3O3- 1 151.0023 10.19
160.0517 C8H6N3O- 4 160.0516 0.12
178.0621 C8H8N3O2- 4 178.0622 -0.44
227.0351 C14H3N4- 3 227.0363 -5.35
255.0301 C15H3N4O- 5 255.0312 -4.34
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
76.0192 2734 2
79.0553 67916.4 60
88.0193 43040 38
90.0349 7212.8 6
93.0458 3001.2 2
102.035 12061.5 10
103.0302 6991.7 6
104.0506 93658.9 82
106.0662 53160.2 47
108.0255 80683.9 71
122.0612 9724 8
128.0317 1128185.1 999
132.0456 11021.8 9
132.0567 40178.1 35
134.0724 73871.1 65
148.0406 8996.6 7
151.0039 5360.8 4
160.0517 296273.2 262
178.0621 30127.5 26
227.0351 3577.1 3
255.0301 11190.9 9
//
