ACCESSION: MSBNK-Eawag-EA277909
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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-af35f73320d1f3db632b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0441 C3H7O2+ 1 75.0441 0.19
104.0494 C7H6N+ 1 104.0495 -0.63
105.0573 C7H7N+ 1 105.0573 -0.2
106.0651 C7H8N+ 1 106.0651 0.04
118.0651 C8H8N+ 1 118.0651 0.12
119.0366 C7H5NO+ 2 119.0366 -0.04
120.044 C7H6NO+ 1 120.0444 -2.83
128.0494 C9H6N+ 1 128.0495 -0.36
132.0443 C8H6NO+ 2 132.0444 -0.38
133.0521 C8H7NO+ 2 133.0522 -0.64
134.06 C8H8NO+ 2 134.06 -0.52
146.0602 C6H11ClN2+ 2 146.0605 -2.17
149.0471 C8H7NO2+ 2 149.0471 -0.2
162.0549 C9H8NO2+ 2 162.055 -0.15
163.0628 C9H9NO2+ 2 163.0628 0.12
164.0705 C9H10NO2+ 2 164.0706 -0.4
166.0861 C9H12NO2+ 2 166.0863 -0.81
174.0548 C10H8NO2+ 2 174.055 -1.18
179.0575 C9H9NO3+ 2 179.0577 -0.97
191.0812 C10H11N2O2+ 2 191.0815 -1.49
193.0162 C9H6ClN2O+ 2 193.0163 -0.76
194.081 C10H12NO3+ 2 194.0812 -0.72
216.0659 C9H13ClN2O2+ 2 216.066 -0.4
253.0535 C15H10ClN2+ 2 253.0527 3.03
261.089 C12H18ClO4+ 2 261.0888 0.75
296.0582 C19H8N2O2+ 2 296.058 0.58
324.0532 C17H11ClN3O2+ 2 324.0534 -0.59
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
75.0441 2400.6 5
104.0494 5411.5 12
105.0573 4557.3 10
106.0651 2867.2 6
118.0651 19302.1 42
119.0366 11533.1 25
120.044 4063.3 9
128.0494 4462.9 9
132.0443 26805.8 59
133.0521 72608.3 161
134.06 47733.2 105
146.0602 5256.6 11
149.0471 177266.3 393
162.0549 113799.6 252
163.0628 450040.6 999
164.0705 272903.3 605
166.0861 17292.1 38
174.0548 5747.1 12
179.0575 5682.7 12
191.0812 3711.3 8
193.0162 3871.5 8
194.081 140320.5 311
216.0659 5752.9 12
253.0535 3080.5 6
261.089 6064.5 13
296.0582 102238.6 226
324.0532 14916.9 33
//
