ACCESSION: MSBNK-Athens_Univ-AU387304
RECORD_TITLE: Tolfenpyrad; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3873
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$EXACT_MASS: 383.1400546
CH$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$LINK: CHEMSPIDER
8286062
CH$LINK: COMPTOX
DTXSID6057952
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.463 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 150.1127
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1473
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0002-0900000000-3ff7a5bd156b46c73b17
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
117.0214 C4H6ClN2+ 2 117.0214 0.22
119.0192 C4H6[37]ClN2+ 1 119.019 1.27
129.0693 C10H9+ 3 129.0699 -4.68
141.0703 C11H9+ 2 141.0699 2.89
145.0531 C6H10ClN2+ 2 145.0527 2.41
147.0505 C6H10[37]ClN2+ 1 147.0503 1.54
152.0614 C12H8+ 4 152.0621 -4.44
153.0695 C12H9+ 4 153.0699 -2.77
154.0781 C12H10+ 2 154.0777 2.78
155.0837 C11[13]CH10+ 1 155.0816 13.7
167.0872 C13H11+ 2 167.0855 10.16
169.1016 C13H13+ 3 169.1012 2.71
170.1051 C12[13]CH13+ 1 170.1051 0.35
171.0318 C7H8ClN2O+ 2 171.032 -0.97
172.0366 C10H6NO2+ 2 172.0393 -15.59
173.03 C7H8[37]ClN2O+ 1 173.0296 2.42
182.0716 C11H8N3+ 4 182.0713 1.74
197.0964 C11H16ClN+ 4 197.0966 -0.72
198.0999 C10[13]CH16ClN+ 1 198.1005 -2.88
200.0597 C10H13ClO2+ 4 200.0599 -1.02
233.0377 C19H5+ 4 233.0386 -3.96
251.0468 C17H5N3+ 4 251.0478 -3.95
327.0796 C17H14ClN3O2+ 1 327.0769 8.14
328.0817 C17H15ClN3O2+ 2 328.0847 -9.15
384.1508 C21H23ClN3O2+ 1 384.1473 8.91
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
117.0214 2684 98
119.0192 564 20
129.0693 380 13
141.0703 1208 44
145.0531 5676 208
147.0505 1400 51
152.0614 476 17
153.0695 1432 52
154.0781 5052 185
155.0837 624 22
167.0872 424 15
169.1016 5844 215
170.1051 944 34
171.0318 2548 93
172.0366 352 12
173.03 512 18
182.0716 372 13
197.0964 27144 999
198.0999 4028 148
200.0597 528 19
233.0377 592 21
251.0468 316 11
327.0796 1936 71
328.0817 544 20
384.1508 696 25
//
