ACCESSION: MSBNK-Eawag-EA277907
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-0kh9-1900000000-3df02c919d35de13d5ad
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 1.01
65.0386 C5H5+ 1 65.0386 0.05
77.0385 C6H5+ 1 77.0386 -0.86
78.0339 C5H4N+ 1 78.0338 0.7
78.0464 C6H6+ 1 78.0464 -0.53
79.0544 C6H7+ 1 79.0542 2.19
91.0416 C6H5N+ 1 91.0417 -0.99
91.0542 C7H7+ 1 91.0542 -0.4
92.0257 C6H4O+ 1 92.0257 0.15
92.0495 C6H6N+ 1 92.0495 -0.17
93.0572 C6H7N+ 1 93.0573 -1.19
94.041 C6H6O+ 1 94.0413 -3.79
95.0487 C6H7O+ 1 95.0491 -4.22
104.0494 C7H6N+ 1 104.0495 -0.25
105.0572 C7H7N+ 1 105.0573 -0.48
106.0287 C6H4NO+ 2 106.0287 0
106.0651 C7H8N+ 1 106.0651 -0.52
107.073 C7H9N+ 1 107.073 0.55
108.0444 C6H6NO+ 2 108.0444 0
116.0494 C8H6N+ 1 116.0495 -0.39
117.0571 C8H7N+ 1 117.0573 -1.29
118.065 C8H8N+ 1 118.0651 -0.64
119.0365 C7H5NO+ 2 119.0366 -0.55
120.0443 C7H6NO+ 2 120.0444 -0.75
121.0646 C8H9O+ 1 121.0648 -1.33
123.0675 C7H9NO+ 1 123.0679 -3.13
128.0499 C9H6N+ 1 128.0495 3.47
130.0286 C8H4NO+ 2 130.0287 -0.85
130.0405 C7H4N3+ 1 130.04 3.82
132.0443 C8H6NO+ 2 132.0444 -0.61
133.0522 C8H7NO+ 2 133.0522 -0.19
134.0236 C7H4NO2+ 2 134.0237 -0.18
134.0598 C8H8NO+ 1 134.06 -1.79
139.0058 C6H4ClN2+ 2 139.0058 0.27
148.0392 C8H6NO2+ 2 148.0393 -0.51
149.0469 C8H7NO2+ 2 149.0471 -1.41
162.0549 C9H8NO2+ 2 162.055 -0.52
163.0628 C9H9NO2+ 2 163.0628 0.06
253.052 C18H7NO+ 2 253.0522 -0.69
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
53.0386 2429 10
65.0386 9572.4 41
77.0385 30308.1 132
78.0339 6706.4 29
78.0464 24246 106
79.0544 7240 31
91.0416 15729.2 68
91.0542 30357 132
92.0257 5471.1 23
92.0495 13555.1 59
93.0572 3192.9 13
94.041 3740 16
95.0487 4927.4 21
104.0494 228483.3 999
105.0572 141928.7 620
106.0287 24152 105
106.0651 33860.3 148
107.073 4427.9 19
108.0444 7261.2 31
116.0494 5383.4 23
117.0571 10497.6 45
118.065 22695.8 99
119.0365 81984.4 358
120.0443 153905 672
121.0646 40924.3 178
123.0675 3968.2 17
128.0499 6334.6 27
130.0286 21506.2 94
130.0405 9953.1 43
132.0443 152399.6 666
133.0522 51868 226
134.0236 46184.7 201
134.0598 11368.3 49
139.0058 13606.5 59
148.0392 26697.4 116
149.0469 40346.7 176
162.0549 78555.1 343
163.0628 14433.2 63
253.052 4679.8 20
//
