ACCESSION: MSBNK-Eawag-EA277912
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-06z9-0900000000-637177a0295ab9841108
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 0.36
79.0541 C6H7+ 1 79.0542 -1.1
91.0414 C6H5N+ 1 91.0417 -3.19
91.0542 C7H7+ 1 91.0542 -0.62
92.0258 C6H4O+ 2 92.0257 0.91
92.0495 C6H6N+ 1 92.0495 0.48
93.0575 C6H7N+ 1 93.0573 2.25
95.0493 C6H7O+ 2 95.0491 1.14
103.0415 C7H5N+ 1 103.0417 -1.27
104.0495 C7H6N+ 1 104.0495 0.04
105.0573 C7H7N+ 1 105.0573 -0.01
106.0288 C6H4NO+ 2 106.0287 0.75
106.0651 C7H8N+ 1 106.0651 -0.15
107.0726 C7H9N+ 1 107.073 -3.28
108.0443 C6H6NO+ 1 108.0444 -0.93
116.0495 C8H6N+ 1 116.0495 0.04
117.0572 C8H7N+ 1 117.0573 -0.86
118.0651 C8H8N+ 1 118.0651 -0.13
119.0365 C7H5NO+ 2 119.0366 -0.21
120.0443 C7H6NO+ 2 120.0444 -0.34
121.0648 C8H9O+ 2 121.0648 -0.18
123.0683 C7H9NO+ 2 123.0679 3.29
128.0495 C9H6N+ 1 128.0495 0.11
130.0286 C8H4NO+ 2 130.0287 -0.77
132.0444 C8H6NO+ 2 132.0444 -0.08
133.0522 C8H7NO+ 2 133.0522 -0.11
134.0237 C7H4NO2+ 2 134.0237 -0.04
134.06 C8H8NO+ 2 134.06 -0.15
139.0057 C6H4ClN2+ 2 139.0058 -0.16
146.0603 C6H11ClN2+ 2 146.0605 -1.83
148.0393 C8H6NO2+ 2 148.0393 -0.37
149.0471 C8H7NO2+ 2 149.0471 0.13
162.0549 C9H8NO2+ 2 162.055 -0.09
163.0627 C9H9NO2+ 2 163.0628 -0.31
218.0836 C15H10N2+ 1 218.0838 -1.05
243.0786 C12H16ClO3+ 2 243.0782 1.41
253.0523 C18H7NO+ 2 253.0522 0.26
353.1121 C17H15N5O4+ 2 353.1119 0.61
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
77.0386 10768.6 78
78.0464 5738.5 41
79.0541 4957.8 36
91.0414 3442.8 25
91.0542 17535.3 127
92.0258 2875.5 20
92.0495 3405.4 24
93.0575 2350 17
95.0493 2788.5 20
103.0415 2417.2 17
104.0495 96120.3 701
105.0573 136928 999
106.0288 3354.5 24
106.0651 19800.5 144
107.0726 5814.6 42
108.0443 5432.2 39
116.0495 5368.9 39
117.0572 4689.9 34
118.0651 16468 120
119.0365 51980 379
120.0443 99981.4 729
121.0648 26719.4 194
123.0683 3535.9 25
128.0495 5078.1 37
130.0286 12039.3 87
132.0444 102436.9 747
133.0522 125673.7 916
134.0237 15875.8 115
134.06 14362.5 104
139.0057 9195.4 67
146.0603 2282.5 16
148.0393 20674.8 150
149.0471 81875.5 597
162.0549 58847.4 429
163.0627 55473 404
218.0836 4603.1 33
243.0786 4034.3 29
253.0523 5277.1 38
353.1121 2455.5 17
//
