ACCESSION: EA277901
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 35%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 4928348
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  118.0649 1 C8H8N+ 118.0651 -1.66
  119.0368 1 C4H8ClN2+ 119.0371 -1.87
  120.0443 1 C7H6NO+ 120.0444 -0.83
  132.0444 1 C8H6NO+ 132.0444 -0.23
  133.0523 1 C8H7NO+ 133.0522 0.41
  134.06 1 C8H8NO+ 134.06 -0.15
  149.0471 1 C8H7NO2+ 149.0471 0
  162.055 1 C9H8NO2+ 162.055 0.09
  163.0628 1 C9H9NO2+ 163.0628 0.12
  164.0706 1 C9H10NO2+ 164.0706 0.21
  191.0816 1 C10H11N2O2+ 191.0815 0.5
  194.0813 1 C10H12NO3+ 194.0812 0.47
  216.0668 1 C9H13ClN2O2+ 216.066 3.86
  280.0646 1 C16H11ClN3+ 280.0636 3.42
  281.047 1 C19H7NO2+ 281.0471 -0.6
  296.0584 1 C16H11ClN3O+ 296.0585 -0.39
  298.0728 1 C19H10N2O2+ 298.0737 -2.85
  324.053 1 C17H11ClN3O2+ 324.0534 -1.27
  328.0838 1 C17H15ClN3O2+ 328.0847 -2.68
  356.0793 1 C18H15ClN3O3+ 356.0796 -0.89
  357.0869 1 C18H16ClN3O3+ 357.0875 -1.51
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  118.0649 8386.5 9
  119.0368 5128.1 5
  120.0443 13942.3 15
  132.0444 22039.2 23
  133.0523 24420.7 26
  134.06 19838.5 21
  149.0471 98755.9 107
  162.055 129068.2 140
  163.0628 148770.1 161
  164.0706 326149.4 353
  191.0816 4008 4
  194.0813 920762.9 999
  216.0668 6971.7 7
  280.0646 5393.4 5
  281.047 12375.8 13
  296.0584 733363.3 795
  298.0728 15862.5 17
  324.053 169458.5 183
  328.0838 21107 22
  356.0793 621181.3 673
  357.0869 47983.8 52
