ACCESSION: MSBNK-Eawag-EA277905
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 60%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-03e9-0900000000-76fbbb322f5b5cc49085
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0387 C6H5+ 1 77.0386 2.25
91.0543 C7H7+ 1 91.0542 0.48
104.0495 C7H6N+ 1 104.0495 0.33
105.0573 C7H7N+ 1 105.0573 -0.01
106.0651 C7H8N+ 1 106.0651 -0.24
107.073 C7H9N+ 1 107.073 0.46
108.0439 C6H6NO+ 1 108.0444 -4.81
116.0495 C8H6N+ 1 116.0495 0.04
117.0574 C8H7N+ 1 117.0573 0.59
118.0652 C8H8N+ 1 118.0651 0.54
119.0366 C7H5NO+ 2 119.0366 0.38
120.0444 C7H6NO+ 2 120.0444 -0.09
121.0521 C7H7NO+ 2 121.0522 -0.87
121.0647 C8H9O+ 2 121.0648 -0.67
123.0674 C7H9NO+ 1 123.0679 -4.11
128.0493 C9H6N+ 1 128.0495 -1.76
130.0286 C8H4NO+ 2 130.0287 -1.08
132.0444 C8H6NO+ 2 132.0444 -0.23
133.0522 C8H7NO+ 2 133.0522 -0.04
134.06 C8H8NO+ 2 134.06 -0.23
139.0059 C6H4ClN2+ 2 139.0058 0.99
146.0604 C6H11ClN2+ 2 146.0605 -0.67
148.0388 C8H6NO2+ 1 148.0393 -3.21
149.0472 C8H7NO2+ 2 149.0471 0.34
151.0631 C8H9NO2+ 2 151.0628 1.79
156.0445 C10H6NO+ 2 156.0444 0.77
162.0549 C9H8NO2+ 2 162.055 -0.59
163.0628 C9H9NO2+ 2 163.0628 0.25
218.0842 C15H10N2+ 1 218.0838 1.84
243.0789 C12H16ClO3+ 2 243.0782 2.52
253.0524 C18H7NO+ 2 253.0522 0.65
261.0892 C12H18ClO4+ 2 261.0888 1.52
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
77.0387 6317.9 15
91.0543 23370.7 58
104.0495 60191.7 151
105.0573 127280 319
106.0651 22916.1 57
107.073 11861.8 29
108.0439 3022.5 7
116.0495 7531.8 18
117.0574 9434.2 23
118.0652 22609 56
119.0366 66093.3 166
120.0444 78774 197
121.0521 3137.4 7
121.0647 25650.9 64
123.0674 5499.6 13
128.0493 9297.9 23
130.0286 13561.2 34
132.0444 113290.8 284
133.0522 333202.7 837
134.06 39261 98
139.0059 7885.6 19
146.0604 10204.8 25
148.0388 11876.4 29
149.0472 240014.3 602
151.0631 4572.4 11
156.0445 2704.1 6
162.0549 84340.5 211
163.0628 397648.3 999
218.0842 8129.4 20
243.0789 9808.7 24
253.0524 13519.5 33
261.0892 6197.4 15
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