ACCESSION: MSBNK-Eawag-EA277906
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: splash10-06z9-0900000000-b31ae912e0825ab38789
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
66.0464 C5H6+ 1 66.0464 0.43
77.0386 C6H5+ 1 77.0386 -0.22
78.0464 C6H6+ 1 78.0464 -0.28
79.0543 C6H7+ 1 79.0542 1.43
91.0413 C6H5N+ 1 91.0417 -3.41
91.0543 C7H7+ 1 91.0542 1.03
92.0259 C6H4O+ 2 92.0257 2.32
92.0496 C6H6N+ 1 92.0495 0.92
94.0411 C6H6O+ 1 94.0413 -1.87
104.0495 C7H6N+ 1 104.0495 0.14
105.0573 C7H7N+ 1 105.0573 -0.2
106.0286 C6H4NO+ 1 106.0287 -1.04
106.0652 C7H8N+ 1 106.0651 0.51
107.073 C7H9N+ 1 107.073 0.93
108.0443 C6H6NO+ 1 108.0444 -1.02
116.0499 C8H6N+ 1 116.0495 3.31
117.0574 C8H7N+ 1 117.0573 1.11
118.0651 C8H8N+ 1 118.0651 -0.56
119.0366 C7H5NO+ 2 119.0366 -0.13
120.0444 C7H6NO+ 2 120.0444 0.16
121.0647 C8H9O+ 2 121.0648 -0.75
123.0681 C7H9NO+ 2 123.0679 1.66
128.0496 C9H6N+ 1 128.0495 0.58
130.0283 C8H4NO+ 1 130.0287 -3.08
132.0444 C8H6NO+ 2 132.0444 -0.08
133.0522 C8H7NO+ 2 133.0522 -0.49
134.0238 C7H4NO2+ 2 134.0237 1.01
134.06 C8H8NO+ 2 134.06 -0.15
138.011 C7H5ClN+ 1 138.0105 3.89
139.0056 C6H4ClN2+ 2 139.0058 -0.95
146.0599 C6H11ClN2+ 2 146.0605 -4.36
148.0394 C8H6NO2+ 2 148.0393 0.51
149.0471 C8H7NO2+ 2 149.0471 0
162.0549 C9H8NO2+ 2 162.055 -0.22
163.0629 C9H9NO2+ 2 163.0628 0.49
218.0843 C15H10N2+ 1 218.0838 2.11
243.0771 C12H16ClO3+ 3 243.0782 -4.77
253.0528 C15H10ClN2+ 2 253.0527 0.27
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
66.0464 3887 19
77.0386 18597.2 92
78.0464 8457.4 42
79.0543 3296.1 16
91.0413 3854.6 19
91.0543 27276.4 135
92.0259 2654.3 13
92.0496 5412.5 26
94.0411 3270.7 16
104.0495 127277 633
105.0573 200744.5 999
106.0286 8251.6 41
106.0652 31851.4 158
107.073 7890.2 39
108.0443 4247.2 21
116.0499 6066 30
117.0574 6542.8 32
118.0651 21724.2 108
119.0366 79723.2 396
120.0444 132307.8 658
121.0647 36992.2 184
123.0681 7802.3 38
128.0496 5233.6 26
130.0283 15070.5 74
132.0444 137718.5 685
133.0522 168819.1 840
134.0238 19119.8 95
134.06 22358.4 111
138.011 3526.6 17
139.0056 11963.6 59
146.0599 3866.2 19
148.0394 31276.9 155
149.0471 119774.7 596
162.0549 87647.3 436
163.0629 89180.4 443
218.0843 7470.7 37
243.0771 7323.7 36
253.0528 10620.3 52
//
