ACCESSION: MSBNK-Athens_Univ-AU259302
RECORD_TITLE: Pyraclostrobin; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2593
CH$NAME: Pyraclostrobin
CH$NAME: methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H18ClN3O4
CH$EXACT_MASS: 387.0985837
CH$SMILES: CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1
CH$IUPAC: InChI=1S/C19H18ClN3O4/c1-25-19(24)23(26-2)17-6-4-3-5-14(17)13-27-18-11-12-22(21-18)16-9-7-15(20)8-10-16/h3-12H,13H2,1-2H3
CH$LINK: CAS
175013-18-0
CH$LINK: CHEBI
78780
CH$LINK: PUBCHEM
CID:6422843
CH$LINK: INCHIKEY
HZRSNVGNWUDEFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4928348
CH$LINK: COMPTOX
DTXSID7032638
AC$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 20 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$CHROMATOGRAPHY: RETENTION_TIME 11.219 min
AC$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 388.1068
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-03di-0900000000-275c0b5a1794a07c801c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0644 C8H8N+ 3 118.0651 -6.54
119.0358 C7H5NO+ 4 119.0366 -6.22
120.0433 CH11ClNO3+ 5 120.0422 8.82
132.0434 C8H6NO+ 5 132.0444 -7.52
133.051 C2H12ClNO3+ 5 133.05 7.01
134.059 C8H8NO+ 5 134.06 -7.63
149.0462 C8H7NO2+ 4 149.0471 -6.15
150.0493 C7[13]CH7NO2+ 1 150.051 -11.85
162.054 C9H8NO2+ 4 162.055 -6.19
163.0618 C9H9NO2+ 4 163.0628 -6.03
164.0693 C4H10N3O4+ 4 164.0666 16.56
165.0725 C3[13]CH10N3O4+ 1 165.0705 12.21
166.085 C3H17ClNO4+ 4 166.0841 5.51
174.0535 C4H13ClNO4+ 4 174.0528 4.33
179.0564 C9H9NO3+ 3 179.0577 -7.13
191.0804 C4H16ClN2O4+ 4 191.0793 5.7
194.0805 C7H15ClN2O2+ 3 194.0817 -6.06
195.0837 C6[13]CH15ClN2O2+ 1 195.0856 -9.67
216.0647 C12H10NO3+ 4 216.0655 -3.81
261.089 C12H18ClO4+ 6 261.0888 0.82
296.0585 C16H11ClN3O+ 4 296.0585 0.05
297.0615 C15[13]CH11ClN3O+ 1 297.0624 -3.2
298.0556 C16H11[37]ClN3O+ 1 298.0561 -1.72
299.0587 C16H12ClN2O2+ 2 299.0582 1.78
324.0535 C17H11ClN3O2+ 2 324.0534 0.26
326.051 C17H11[37]ClN3O2+ 1 326.051 -0.02
356.0795 C18H15ClN3O3+ 1 356.0796 -0.4
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
118.0644 22872 10
119.0358 17268 7
120.0433 12140 5
132.0434 72960 32
133.051 64552 28
134.059 118520 52
149.0462 247952 109
150.0493 16396 7
162.054 315220 139
163.0618 2257572 999
164.0693 1753076 775
165.0725 107720 47
166.085 37744 16
174.0535 13300 5
179.0564 22800 10
191.0804 13292 5
194.0805 2022096 894
195.0837 126504 55
216.0647 20236 8
261.089 19600 8
296.0585 466316 206
297.0615 75924 33
298.0556 116724 51
299.0587 13656 6
324.0535 58460 25
326.051 14160 6
356.0795 17416 7
//
