ACCESSION: MSBNK-Eawag-EQ01140907
RECORD_TITLE: Tolfenpyrad; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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$SPLASH: splash10-0fr6-9400000000-4fd5fe5188333fe7eade
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.51
54.0337 C3H4N+ 1 54.0338 -1.71
56.0132 C2H2NO+ 1 56.0131 1.58
56.0495 C3H6N+ 1 56.0495 0.27
61.9794 CHClN+ 1 61.9792 3.56
62.9997 C2H4Cl+ 1 62.9996 1.37
63.023 C5H3+ 1 63.0229 1.02
65.0386 C5H5+ 1 65.0386 -0.36
74.987 C2H2ClN+ 1 74.987 -1.02
75.9949 C2H3ClN+ 1 75.9949 0.73
77.0388 C6H5+ 1 77.0386 2.62
81.0448 C4H5N2+ 1 81.0447 0.6
82.0525 C4H6N2+ 1 82.0525 -0.47
87.9949 C3H3ClN+ 1 87.9949 1.06
90.0106 C3H5ClN+ 1 90.0105 1.17
91.0542 C7H7+ 1 91.0542 -0.42
95.0601 C5H7N2+ 1 95.0604 -2.74
106.0651 C7H8N+ 1 106.0651 -0.06
107.0491 C7H7O+ 2 107.0491 -0.12
115.0059 C4H4ClN2+ 1 115.0058 0.93
115.0542 C9H7+ 1 115.0542 -0.58
117.0213 C4H6ClN2+ 2 117.0214 -0.96
127.054 C10H7+ 1 127.0542 -2.15
128.0619 C10H8+ 1 128.0621 -0.8
129.0215 C5H6ClN2+ 2 129.0214 0.62
129.0701 C10H9+ 1 129.0699 1.7
141.0696 C11H9+ 1 141.0699 -1.63
152.0621 C12H8+ 1 152.0621 0.4
153.0699 C12H9+ 1 153.0699 0.01
154.0774 C12H10+ 1 154.0777 -1.66
155.061 C10H7N2+ 1 155.0604 4.02
165.0701 C13H9+ 1 165.0699 1.2
167.0857 C13H11+ 1 167.0855 0.75
181.0651 C10H12ClN+ 2 181.0653 -0.77
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
51.0231 183302.6 9
54.0337 731104.4 39
56.0132 206870.6 11
56.0495 287853.2 15
61.9794 248558.5 13
62.9997 346183.8 18
63.023 376174.6 20
65.0386 16802296 914
74.987 295695.6 16
75.9949 3497588.2 190
77.0388 320904.6 17
81.0448 606321.2 33
82.0525 202625.9 11
87.9949 190049.7 10
90.0106 481749.7 26
91.0542 18347792 999
95.0601 245775.5 13
106.0651 182500.7 9
107.0491 2227848 121
115.0059 391225.2 21
115.0542 1424742.8 77
117.0213 1622589.6 88
127.054 173564.6 9
128.0619 1863679 101
129.0215 219246.8 11
129.0701 437147.2 23
141.0696 853332.1 46
152.0621 1798839 97
153.0699 7462483 406
154.0774 2623501.2 142
155.061 190458.1 10
165.0701 310307.5 16
167.0857 258296 14
181.0651 672873.1 36
//
