ACCESSION: MSBNK-Eawag-EA277901
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 35%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2779
CH$NAME: Pyraclostrobin
CH$NAME: methyl [2-({[1-(4-chlorophenyl)-1H-pyrazol-3-yl]oxy}methyl)phenyl]methoxycarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C19H18ClN3O4
CH$EXACT_MASS: 387.0986
CH$SMILES: c1(ccc(n2ccc(OCc3c(cccc3)N(OC)C(OC)=O)n2)cc1)Cl
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$LINK: PUBCHEM
CID:6422843
CH$LINK: INCHIKEY
HZRSNVGNWUDEFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4928348
CH$LINK: COMPTOX
DTXSID7032638
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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 13.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 388.1064
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-06r7-0944000000-c7f7e91344a8ef80dd61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0649 C8H8N+ 1 118.0651 -1.66
119.0368 C4H8ClN2+ 2 119.0371 -1.87
120.0443 C7H6NO+ 2 120.0444 -0.83
132.0444 C8H6NO+ 2 132.0444 -0.23
133.0523 C8H7NO+ 2 133.0522 0.41
134.06 C8H8NO+ 2 134.06 -0.15
149.0471 C8H7NO2+ 2 149.0471 0
162.055 C9H8NO2+ 2 162.055 0.09
163.0628 C9H9NO2+ 2 163.0628 0.12
164.0706 C9H10NO2+ 2 164.0706 0.21
191.0816 C10H11N2O2+ 2 191.0815 0.5
194.0813 C10H12NO3+ 2 194.0812 0.47
216.0668 C9H13ClN2O2+ 1 216.066 3.86
280.0646 C16H11ClN3+ 2 280.0636 3.42
281.047 C19H7NO2+ 2 281.0471 -0.6
296.0584 C16H11ClN3O+ 3 296.0585 -0.39
298.0728 C19H10N2O2+ 3 298.0737 -2.85
324.053 C17H11ClN3O2+ 1 324.0534 -1.27
328.0838 C17H15ClN3O2+ 1 328.0847 -2.68
356.0793 C18H15ClN3O3+ 1 356.0796 -0.89
357.0869 C18H16ClN3O3+ 1 357.0875 -1.51
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
118.0649 8386.5 9
119.0368 5128.1 5
120.0443 13942.3 15
132.0444 22039.2 23
133.0523 24420.7 26
134.06 19838.5 21
149.0471 98755.9 107
162.055 129068.2 140
163.0628 148770.1 161
164.0706 326149.4 353
191.0816 4008 4
194.0813 920762.9 999
216.0668 6971.7 7
280.0646 5393.4 5
281.047 12375.8 13
296.0584 733363.3 795
298.0728 15862.5 17
324.053 169458.5 183
328.0838 21107 22
356.0793 621181.3 673
357.0869 47983.8 52
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