ACCESSION: MSBNK-Eawag-EA277904
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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: splash10-03di-0900000000-e30207b4dcaea15b1129
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0438 C3H7O2+ 1 75.0441 -2.88
91.0543 C7H7+ 1 91.0542 0.59
104.0495 C7H6N+ 1 104.0495 0.71
105.0572 C7H7N+ 1 105.0573 -0.67
106.0651 C7H8N+ 1 106.0651 -0.43
107.0728 C7H9N+ 1 107.073 -1.31
109.0649 C7H9O+ 2 109.0648 1.27
116.049 C8H6N+ 1 116.0495 -3.67
118.0653 C8H8N+ 1 118.0651 1.14
119.0365 C7H5NO+ 2 119.0366 -0.38
120.0443 C7H6NO+ 2 120.0444 -0.42
128.0494 C9H6N+ 1 128.0495 -0.82
130.0293 C8H4NO+ 2 130.0287 4.23
132.0444 C8H6NO+ 2 132.0444 -0.3
133.0522 C8H7NO+ 2 133.0522 -0.19
134.0599 C8H8NO+ 2 134.06 -0.75
146.06 C6H11ClN2+ 2 146.0605 -3.34
149.0472 C8H7NO2+ 2 149.0471 0.34
151.0635 C8H9NO2+ 2 151.0628 4.9
162.055 C9H8NO2+ 2 162.055 0.15
163.0629 C9H9NO2+ 2 163.0628 0.74
164.0706 C9H10NO2+ 2 164.0706 -0.09
166.0862 C9H12NO2+ 2 166.0863 -0.57
179.0575 C9H9NO3+ 2 179.0577 -1.14
193.0162 C9H6ClN2O+ 2 193.0163 -0.71
194.0814 C10H12NO3+ 2 194.0812 1.24
253.0528 C15H10ClN2+ 2 253.0527 0.19
268.0641 C17H13ClO+ 3 268.0649 -3.15
296.0582 C19H8N2O2+ 2 296.058 0.51
324.0534 C17H11ClN3O2+ 2 324.0534 0.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
75.0438 5269.4 7
91.0543 9373.3 12
104.0495 15988.5 21
105.0572 24632.1 33
106.0651 10006.4 13
107.0728 6626.3 8
109.0649 3756.9 5
116.049 5164.4 6
118.0653 22333.7 30
119.0365 36972.8 50
120.0443 20561.6 27
128.0494 6760.6 9
130.0293 5191.3 7
132.0444 71018.5 96
133.0522 235334.4 318
134.0599 63774 86
146.06 13114.8 17
149.0472 258303.8 349
151.0635 2899.8 3
162.055 106681.8 144
163.0629 737978.2 999
164.0706 98652.8 133
166.0862 6327.5 8
179.0575 12006.6 16
193.0162 4913 6
194.0814 13190.4 17
253.0528 8284.6 11
268.0641 3478.2 4
296.0582 47582.2 64
324.0534 3986 5
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