ACCESSION: MSBNK-Eawag-EA277914
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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: splash10-06r7-0934000000-966d530889d56deba11c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
118.0651 C8H8N+ 1 118.0651 0.04
119.0365 C7H5NO+ 2 119.0366 -0.55
120.0443 C7H6NO+ 2 120.0444 -0.67
132.0444 C8H6NO+ 2 132.0444 -0.08
133.0522 C8H7NO+ 2 133.0522 -0.42
134.0601 C8H8NO+ 2 134.06 0.22
149.0471 C8H7NO2+ 2 149.0471 -0.07
162.0549 C9H8NO2+ 2 162.055 -0.03
163.0628 C9H9NO2+ 2 163.0628 -0.06
164.0707 C9H10NO2+ 2 164.0706 0.27
166.0862 C9H12NO2+ 2 166.0863 -0.63
194.0813 C10H12NO3+ 2 194.0812 0.57
216.0656 C12H10NO3+ 2 216.0655 0.28
280.063 C16H11ClN3+ 2 280.0636 -2.08
281.0473 C19H7NO2+ 2 281.0471 0.75
296.0584 C16H11ClN3O+ 3 296.0585 -0.22
298.0738 C19H10N2O2+ 2 298.0737 0.24
324.0531 C17H11ClN3O2+ 1 324.0534 -1.14
328.0842 C17H15ClN3O2+ 1 328.0847 -1.53
356.0793 C18H15ClN3O3+ 1 356.0796 -0.91
357.0869 C18H16ClN3O3+ 1 357.0875 -1.63
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
118.0651 3825 7
119.0365 3015.3 6
120.0443 5993.2 12
132.0444 7828.9 16
133.0522 10464.7 21
134.0601 10477.4 21
149.0471 51055 106
162.0549 61183.1 127
163.0628 63164.6 131
164.0707 151520.1 316
166.0862 1801.9 3
194.0813 478087.6 999
216.0656 4251.5 8
280.063 2569.6 5
281.0473 2791.1 5
296.0584 343140.9 717
298.0738 6452.9 13
324.0531 87554.3 182
328.0842 9857.6 20
356.0793 304500.9 636
357.0869 27778 58
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