ACCESSION: MSBNK-Eawag-EA277910
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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-0900000000-94bc1d98374a38ce8ac3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0441 C3H7O2+ 1 75.0441 0.19
91.0541 C7H7+ 1 91.0542 -1.61
104.0494 C7H6N+ 1 104.0495 -1.21
105.0573 C7H7N+ 1 105.0573 -0.01
106.0652 C7H8N+ 1 106.0651 0.32
107.0732 C7H9N+ 1 107.073 2.52
109.0646 C7H9O+ 1 109.0648 -2.03
117.0569 C8H7N+ 1 117.0573 -3.17
118.0651 C8H8N+ 1 118.0651 -0.39
119.0365 C7H5NO+ 2 119.0366 -0.63
120.0444 C7H6NO+ 2 120.0444 0.08
121.0649 C8H9O+ 2 121.0648 0.73
128.0496 C9H6N+ 1 128.0495 1.13
130.0291 C8H4NO+ 2 130.0287 2.54
132.0444 C8H6NO+ 2 132.0444 -0.3
133.0522 C8H7NO+ 2 133.0522 -0.19
134.06 C8H8NO+ 2 134.06 -0.3
138.0099 C7H5ClN+ 2 138.0105 -4.3
146.0601 C6H11ClN2+ 2 146.0605 -2.79
149.0471 C8H7NO2+ 2 149.0471 0.13
151.063 C8H9NO2+ 2 151.0628 1.46
162.055 C9H8NO2+ 2 162.055 0.22
163.0628 C9H9NO2+ 2 163.0628 0.31
164.0705 C9H10NO2+ 2 164.0706 -0.58
166.0864 C9H12NO2+ 2 166.0863 0.63
179.0576 C9H9NO3+ 2 179.0577 -0.75
194.0813 C10H12NO3+ 2 194.0812 0.41
216.0654 C12H10NO3+ 2 216.0655 -0.55
218.0833 C15H10N2+ 1 218.0838 -2.34
253.0529 C15H10ClN2+ 2 253.0527 0.82
261.0892 C12H18ClO4+ 2 261.0888 1.6
281.046 C19H7NO2+ 2 281.0471 -4.09
296.0584 C16H11ClN3O+ 2 296.0585 -0.56
324.0523 C17H11ClN3O2+ 1 324.0534 -3.52
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
75.0441 2796.4 4
91.0541 6097.2 10
104.0494 9102.8 16
105.0573 20261.2 36
106.0652 8114.7 14
107.0732 3935.6 7
109.0646 3563.1 6
117.0569 4181.5 7
118.0651 15759.7 28
119.0365 25805.5 46
120.0444 21498.8 38
121.0649 5314 9
128.0496 3494.9 6
130.0291 3446.5 6
132.0444 56547 101
133.0522 171893.1 307
134.06 44133.6 78
138.0099 1775.3 3
146.0601 9534 17
149.0471 201704 360
151.063 3567.7 6
162.055 72599.5 129
163.0628 559015 999
164.0705 75575.8 135
166.0864 5793 10
179.0576 7247.9 12
194.0813 11948.1 21
216.0654 1956.2 3
218.0833 4228.1 7
253.0529 10304.8 18
261.0892 9986.6 17
281.046 2051.5 3
296.0584 32345.5 57
324.0523 2920.6 5
//
