ACCESSION: MSBNK-Eawag-EA277911
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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: splash10-01qa-0900000000-01c280a620f5e3ae6bac
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.044 C3H7O2+ 1 75.0441 -0.61
77.0386 C6H5+ 1 77.0386 0.04
78.0464 C6H6+ 1 78.0464 -0.66
79.0543 C6H7+ 1 79.0542 1.43
91.0542 C7H7+ 1 91.0542 -0.07
104.0495 C7H6N+ 1 104.0495 0.04
105.0573 C7H7N+ 1 105.0573 0.18
106.0651 C7H8N+ 1 106.0651 0.14
107.0729 C7H9N+ 1 107.073 -0.19
116.05 C8H6N+ 1 116.0495 4.52
117.0574 C8H7N+ 1 117.0573 0.85
118.0652 C8H8N+ 1 118.0651 0.38
119.0366 C7H5NO+ 2 119.0366 0.46
120.0444 C7H6NO+ 2 120.0444 -0.09
121.0648 C8H9O+ 2 121.0648 -0.01
123.0678 C7H9NO+ 2 123.0679 -0.69
128.0495 C9H6N+ 1 128.0495 -0.2
130.0285 C8H4NO+ 1 130.0287 -1.46
132.0444 C8H6NO+ 2 132.0444 0.07
133.0522 C8H7NO+ 2 133.0522 0.26
134.0239 C7H4NO2+ 2 134.0237 1.46
134.0601 C8H8NO+ 2 134.06 0.45
138.0103 C7H5ClN+ 2 138.0105 -1.18
146.0601 C6H11ClN2+ 2 146.0605 -3.2
148.0393 C8H6NO2+ 2 148.0393 -0.24
149.0472 C8H7NO2+ 2 149.0471 0.47
151.0623 C8H9NO2+ 1 151.0628 -3.18
162.055 C9H8NO2+ 2 162.055 0.4
163.0628 C9H9NO2+ 2 163.0628 0.37
164.0706 C9H10NO2+ 2 164.0706 -0.27
204.0814 C15H10N+ 1 204.0808 3.21
218.0839 C15H10N2+ 1 218.0838 0.23
243.079 C12H16ClO3+ 2 243.0782 3.26
253.0521 C18H7NO+ 2 253.0522 -0.61
296.0582 C19H8N2O2+ 2 296.058 0.71
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
75.044 1661 6
77.0386 2656.3 10
78.0464 2453.1 9
79.0543 4151 15
91.0542 15434.3 58
104.0495 42014.3 159
105.0573 95105.8 361
106.0651 16521.1 62
107.0729 6547.7 24
116.05 3983.6 15
117.0574 4724.6 17
118.0652 14189.8 53
119.0366 48133.4 183
120.0444 51446.4 195
121.0648 18914.2 71
123.0678 5948.5 22
128.0495 6798.7 25
130.0285 8188.8 31
132.0444 84189.6 320
133.0522 236228.8 898
134.0239 3168.3 12
134.0601 23572.5 89
138.0103 3180.8 12
146.0601 7859 29
148.0393 6431.5 24
149.0472 160971.7 612
151.0623 3046.1 11
162.055 56309.6 214
163.0628 262749.2 999
164.0706 9145 34
204.0814 1957.2 7
218.0839 8510.5 32
243.079 4786.4 18
253.0521 7096.1 26
296.0582 3661 13
//
