ACCESSION: MSBNK-Eawag-EQ01140908
RECORD_TITLE: Tolfenpyrad; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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$SPLASH: splash10-014i-9300000000-7b0bb2333d35c9fad153
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.85
53.0386 C4H5+ 1 53.0386 1.26
54.0338 C3H4N+ 1 54.0338 -0.79
61.9793 CHClN+ 1 61.9792 1.65
62.9996 C2H4Cl+ 1 62.9996 0.22
63.0229 C5H3+ 1 63.0229 -0.67
65.0386 C5H5+ 1 65.0386 -0.24
74.9872 C2H2ClN+ 1 74.987 1.73
75.9948 C2H3ClN+ 1 75.9949 -0.27
77.0385 C6H5+ 1 77.0386 -0.75
79.0545 C6H7+ 1 79.0542 3.23
81.0447 C4H5N2+ 1 81.0447 -0.34
91.0542 C7H7+ 1 91.0542 -0.09
95.0606 C5H7N2+ 1 95.0604 1.99
105.0445 C6H5N2+ 1 105.0447 -1.96
107.0492 C7H7O+ 2 107.0491 0.38
115.006 C4H4ClN2+ 1 115.0058 2.25
115.0544 C9H7+ 1 115.0542 1.22
117.0218 C4H6ClN2+ 1 117.0214 3.74
127.0537 C10H7+ 1 127.0542 -3.83
128.0621 C10H8+ 1 128.0621 0.63
139.0546 C11H7+ 1 139.0542 3.03
141.0704 C11H9+ 1 141.0699 3.89
151.0549 C12H7+ 1 151.0542 4.63
152.0621 C12H8+ 1 152.0621 0.6
153.0699 C12H9+ 1 153.0699 0.11
154.0776 C12H10+ 1 154.0777 -0.86
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
51.0229 572424.9 27
53.0386 237730.3 11
54.0338 611460.1 29
61.9793 196029.9 9
62.9996 259593 12
63.0229 1007363.9 48
65.0386 20898930 999
74.9872 324935.4 15
75.9948 2111689 100
77.0385 720897.8 34
79.0545 284793 13
81.0447 404917.8 19
91.0542 6878352 328
95.0606 277601 13
105.0445 368577.7 17
107.0492 1015095.6 48
115.006 464471.2 22
115.0544 1420868.2 67
117.0218 254358.9 12
127.0537 290571.1 13
128.0621 1621075.6 77
139.0546 226597.3 10
141.0704 340842.2 16
151.0549 359532 17
152.0621 3411835 163
153.0699 3641205.5 174
154.0776 263937.5 12
//
