ACCESSION: MSBNK-Athens_Univ-AU259303
RECORD_TITLE: Pyraclostrobin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 11.236 min
AC$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 388.1063
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$SPLASH: splash10-03di-0900000000-7ecd06dfe4c5a282a664
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.064 C8H8N+ 4 118.0651 -9.19
119.0359 C7H5NO+ 4 119.0366 -5.35
120.0433 CH11ClNO3+ 5 120.0422 8.81
128.0484 C9H6N+ 4 128.0495 -8.34
132.0435 C8H6NO+ 5 132.0444 -6.85
133.0512 C8H7NO+ 5 133.0522 -7.33
134.0586 C8H8NO+ 5 134.06 -10.88
135.0643 C7[13]CH8NO+ 1 135.0639 2.38
146.0591 C9H8NO+ 5 146.06 -6.73
149.0461 C8H7NO2+ 4 149.0471 -6.74
150.0492 C7[13]CH7NO2+ 1 150.051 -12.08
162.0538 C3H13ClNO4+ 4 162.0528 6.71
163.0618 C9H9NO2+ 4 163.0628 -6.06
164.0687 C4H10N3O4+ 4 164.0666 12.73
165.072 C3[13]CH10N3O4+ 1 165.0705 9.11
166.0846 C3H17ClNO4+ 4 166.0841 2.97
179.0566 C9H9NO3+ 3 179.0577 -6.24
194.0801 C10H12NO3+ 3 194.0812 -5.6
195.0833 C9[13]CH12NO3+ 1 195.0851 -9.19
253.0517 C18H7NO+ 5 253.0522 -2.22
261.0891 C12H18ClO4+ 6 261.0888 0.96
296.0584 C16H11ClN3O+ 4 296.0585 -0.34
297.0613 C15[13]CH11ClN3O+ 1 297.0624 -3.65
298.0559 C16H11[37]ClN3O+ 1 298.0561 -0.76
324.0534 C17H11ClN3O2+ 2 324.0534 -0.24
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
118.064 18736 7
119.0359 47104 18
120.0433 33216 13
128.0484 16176 6
132.0435 147268 58
133.0512 275516 110
134.0586 138604 55
135.0643 12532 5
146.0591 22904 9
149.0461 618444 247
150.0492 35552 14
162.0538 285892 114
163.0618 2496304 999
164.0687 657532 263
165.072 42964 17
166.0846 23964 9
179.0566 27612 11
194.0801 142800 57
195.0833 16020 6
253.0517 17300 6
261.0891 32548 13
296.0584 164908 65
297.0613 28928 11
298.0559 45536 18
324.0534 19688 7
//
