ACCESSION: EA277902
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 15%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  118.0652 1 C8H8N+ 118.0651 0.46
  119.0369 1 C4H8ClN2+ 119.0371 -1.53
  132.0445 1 C8H6NO+ 132.0444 0.98
  133.0522 1 C8H7NO+ 133.0522 -0.19
  134.06 1 C8H8NO+ 134.06 -0.15
  149.0472 1 C8H7NO2+ 149.0471 0.4
  156.0439 1 C10H6NO+ 156.0444 -3.27
  162.055 1 C9H8NO2+ 162.055 0.03
  163.0629 1 C9H9NO2+ 163.0628 0.55
  164.0707 1 C9H10NO2+ 164.0706 0.52
  166.0865 1 C9H12NO2+ 166.0863 1.23
  194.0812 1 C10H12NO3+ 194.0812 0.31
  216.0645 1 C12H10NO3+ 216.0655 -4.77
  296.0583 1 C16H11ClN3O+ 296.0585 -0.8
  324.0526 1 C17H11ClN3O2+ 324.0534 -2.44
  328.0832 1 C17H15ClN3O2+ 328.0847 -4.76
  353.1119 1 C17H15N5O4+ 353.1119 0.07
  356.0795 1 C18H15ClN3O3+ 356.0796 -0.32
  357.0859 1 C18H16ClN3O3+ 357.0875 -4.45
  388.1055 1 C19H19ClN3O4+ 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
