ACCESSION: MSBNK-Eawag-EA277913
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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: splash10-0kh9-1900000000-f16e56a0754ad019fb8c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.31
65.0386 C5H5+ 1 65.0386 -0.25
66.0464 C5H6+ 1 66.0464 -0.33
77.0386 C6H5+ 1 77.0386 0.17
78.0338 C5H4N+ 1 78.0338 -0.84
78.0464 C6H6+ 1 78.0464 -0.02
79.0542 C6H7+ 1 79.0542 0.17
91.0416 C6H5N+ 1 91.0417 -0.12
91.0542 C7H7+ 1 91.0542 -0.07
92.0256 C6H4O+ 1 92.0257 -0.39
92.0494 C6H6N+ 1 92.0495 -0.5
93.0572 C6H7N+ 1 93.0573 -0.76
95.0491 C6H7O+ 1 95.0491 -0.43
103.0417 C7H5N+ 1 103.0417 0.09
104.0495 C7H6N+ 1 104.0495 0.14
105.0573 C7H7N+ 1 105.0573 0.09
106.0287 C6H4NO+ 2 106.0287 -0.19
106.0651 C7H8N+ 1 106.0651 0.04
107.0729 C7H9N+ 1 107.073 -0.19
108.0442 C6H6NO+ 1 108.0444 -1.39
116.0494 C8H6N+ 1 116.0495 -0.65
117.0572 C8H7N+ 1 117.0573 -0.52
118.0651 C8H8N+ 1 118.0651 -0.05
119.0366 C7H5NO+ 2 119.0366 -0.13
120.0444 C7H6NO+ 2 120.0444 -0.09
121.0521 C7H7NO+ 2 121.0522 -0.87
121.0648 C8H9O+ 2 121.0648 -0.01
128.0494 C9H6N+ 1 128.0495 -0.43
130.0288 C8H4NO+ 2 130.0287 0.15
130.0399 C7H4N3+ 1 130.04 -0.33
132.0444 C8H6NO+ 2 132.0444 0
133.0522 C8H7NO+ 2 133.0522 -0.42
134.0236 C7H4NO2+ 2 134.0237 -0.11
134.06 C8H8NO+ 2 134.06 -0.08
139.0057 C6H4ClN2+ 2 139.0058 -0.09
148.0394 C8H6NO2+ 2 148.0393 0.3
149.0471 C8H7NO2+ 2 149.0471 -0.07
162.0549 C9H8NO2+ 2 162.055 -0.03
163.0627 C9H9NO2+ 2 163.0628 -0.37
204.081 C15H10N+ 1 204.0808 1.15
218.0838 C15H10N2+ 1 218.0838 -0.27
253.0527 C15H10ClN2+ 2 253.0527 0.15
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
53.0386 1575.3 11
65.0386 4420.2 31
66.0464 2896.5 20
77.0386 16002.8 114
78.0338 1958.5 14
78.0464 10997.8 78
79.0542 3693.2 26
91.0416 6720.1 48
91.0542 21456.8 153
92.0256 2255.8 16
92.0494 8036 57
93.0572 2623.4 18
95.0491 3003 21
103.0417 2166.6 15
104.0495 139360.5 999
105.0573 92692.9 664
106.0287 11188.4 80
106.0651 18695.8 134
107.0729 3026.2 21
108.0442 3019.8 21
116.0494 1960.5 14
117.0572 4795.9 34
118.0651 16341.9 117
119.0366 56291.4 403
120.0444 92498.7 663
121.0521 1668.3 11
121.0648 23338 167
128.0494 4350.9 31
130.0288 15882.6 113
130.0399 6161.6 44
132.0444 99298.2 711
133.0522 31205.7 223
134.0236 24163.4 173
134.06 9376.8 67
139.0057 7697.5 55
148.0394 17343.5 124
149.0471 24855.6 178
162.0549 43785.8 313
163.0627 6777.3 48
204.081 1782.5 12
218.0838 4565.2 32
253.0527 3110.6 22
//
