ACCESSION: MSBNK-Eawag-EA277902
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 15%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$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$SPLASH: splash10-03dl-0912000000-414079fca80ab51eee31
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  118.0652 C8H8N+ 1 118.0651 0.46
  119.0369 C4H8ClN2+ 2 119.0371 -1.53
  132.0445 C8H6NO+ 2 132.0444 0.98
  133.0522 C8H7NO+ 2 133.0522 -0.19
  134.06 C8H8NO+ 2 134.06 -0.15
  149.0472 C8H7NO2+ 2 149.0471 0.4
  156.0439 C10H6NO+ 1 156.0444 -3.27
  162.055 C9H8NO2+ 2 162.055 0.03
  163.0629 C9H9NO2+ 2 163.0628 0.55
  164.0707 C9H10NO2+ 2 164.0706 0.52
  166.0865 C9H12NO2+ 2 166.0863 1.23
  194.0812 C10H12NO3+ 2 194.0812 0.31
  216.0645 C12H10NO3+ 1 216.0655 -4.77
  296.0583 C16H11ClN3O+ 2 296.0585 -0.8
  324.0526 C17H11ClN3O2+ 1 324.0534 -2.44
  328.0832 C17H15ClN3O2+ 1 328.0847 -4.76
  353.1119 C17H15N5O4+ 2 353.1119 0.07
  356.0795 C18H15ClN3O3+ 1 356.0796 -0.32
  357.0859 C18H16ClN3O3+ 1 357.0875 -4.45
  388.1055 C19H19ClN3O4+ 1 388.1059 -0.93
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  118.0652 12906.4 23
  119.0369 3998 7
  132.0445 16731.5 30
  133.0522 9609.2 17
  134.06 31245.5 57
  149.0472 48638.6 89
  156.0439 3081.5 5
  162.055 94481.5 174
  163.0629 180181.9 333
  164.0707 383704.2 709
  166.0865 8318.6 15
  194.0812 540380.6 999
  216.0645 3877.8 7
  296.0583 182280.7 336
  324.0526 23091.9 42
  328.0832 4890.6 9
  353.1119 2429.6 4
  356.0795 98962.9 182
  357.0859 4887 9
  388.1055 169625 313
//