ACCESSION: MSBNK-Eawag-EQ01140905
RECORD_TITLE: Tolfenpyrad; LC-ESI-QFT; MS2; CE: 75%; R=17500; [M+H]+
DATE: 2023.04.27
AUTHORS: B. Beck [dtc,com], J. Hollender [dtc]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2023
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 11409
CH$NAME: Tolfenpyrad
CH$NAME: 4-chloro-5-ethyl-2-methyl-N-[[4-(4-methylphenoxy)phenyl]methyl]pyrazole-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H22ClN3O2
CH$EXACT_MASS: 383.1401
CH$SMILES: CCC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)OC3=CC=C(C=C3)C)C
CH$IUPAC: InChI=1S/C21H22ClN3O2/c1-4-18-19(22)20(25(3)24-18)21(26)23-13-15-7-11-17(12-8-15)27-16-9-5-14(2)6-10-16/h5-12H,4,13H2,1-3H3,(H,23,26)
CH$LINK: CAS
129558-76-5
CH$LINK: CHEBI
38628
CH$LINK: KEGG
C18491
CH$LINK: PUBCHEM
CID:10110536
CH$LINK: INCHIKEY
WPALTCMYPARVNV-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
8286062
AC$INSTRUMENT: Exploris 240 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 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-413
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.456 min
MS$FOCUSED_ION: BASE_PEAK 308.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.0.1
PK$SPLASH: splash10-0gbd-2900000000-9c371b5ce11fa5da13fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
54.0338 C3H4N+ 1 54.0338 -1.22
56.0132 C2H2NO+ 1 56.0131 1.99
65.0388 C5H5+ 1 65.0386 2.81
75.9949 C2H3ClN+ 1 75.9949 0.23
81.0448 C4H5N2+ 1 81.0447 0.88
90.0105 C3H5ClN+ 1 90.0105 0.16
91.0542 C7H7+ 1 91.0542 0.08
106.0653 C7H8N+ 1 106.0651 1.23
107.049 C7H7O+ 1 107.0491 -0.97
109.065 C7H9O+ 2 109.0648 2.11
117.0215 C4H6ClN2+ 2 117.0214 0.61
119.0604 C7H7N2+ 1 119.0604 -0.13
128.0623 C10H8+ 1 128.0621 2.18
129.0697 C10H9+ 1 129.0699 -1.61
141.07 C11H9+ 1 141.0699 0.64
143.0375 C6H8ClN2+ 1 143.0371 2.88
145.0527 C6H10ClN2+ 2 145.0527 0.23
152.0622 C12H8+ 1 152.0621 0.8
153.0697 C12H9+ 1 153.0699 -0.99
154.0777 C12H10+ 1 154.0777 0.13
167.0858 C13H11+ 1 167.0855 1.66
169.1012 C13H13+ 1 169.1012 0.31
171.0322 C7H8ClN2O+ 2 171.032 1.52
182.0731 C10H13ClN+ 2 182.0731 -0.25
197.0961 C14H13O+ 2 197.0961 0.11
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
54.0338 325226.4 23
56.0132 258015.9 18
65.0388 876513.1 63
75.9949 2178976.2 158
81.0448 367004.2 26
90.0105 1106271 80
91.0542 10142024 739
106.0653 381460 27
107.049 1402265.8 102
109.065 196761.7 14
117.0215 9489955 692
119.0604 1029817.8 75
128.0623 415540.9 30
129.0697 1023290.3 74
141.07 3075013.8 224
143.0375 498064.5 36
145.0527 2693588 196
152.0622 342662.1 24
153.0697 2064951 150
154.0777 13696341 999
167.0858 699472.5 51
169.1012 8988286 655
171.0322 1694918.9 123
182.0731 909398.6 66
197.0961 8737742 637
//
