ACCESSION: EA277905
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  77.0387 1 C6H5+ 77.0386 2.25
  91.0543 1 C7H7+ 91.0542 0.48
  104.0495 1 C7H6N+ 104.0495 0.33
  105.0573 1 C7H7N+ 105.0573 -0.01
  106.0651 1 C7H8N+ 106.0651 -0.24
  107.073 1 C7H9N+ 107.073 0.46
  108.0439 1 C6H6NO+ 108.0444 -4.81
  116.0495 1 C8H6N+ 116.0495 0.04
  117.0574 1 C8H7N+ 117.0573 0.59
  118.0652 1 C8H8N+ 118.0651 0.54
  119.0366 1 C7H5NO+ 119.0366 0.38
  120.0444 1 C7H6NO+ 120.0444 -0.09
  121.0521 1 C7H7NO+ 121.0522 -0.87
  121.0647 1 C8H9O+ 121.0648 -0.67
  123.0674 1 C7H9NO+ 123.0679 -4.11
  128.0493 1 C9H6N+ 128.0495 -1.76
  130.0286 1 C8H4NO+ 130.0287 -1.08
  132.0444 1 C8H6NO+ 132.0444 -0.23
  133.0522 1 C8H7NO+ 133.0522 -0.04
  134.06 1 C8H8NO+ 134.06 -0.23
  139.0059 1 C6H4ClN2+ 139.0058 0.99
  146.0604 1 C6H11ClN2+ 146.0605 -0.67
  148.0388 1 C8H6NO2+ 148.0393 -3.21
  149.0472 1 C8H7NO2+ 149.0471 0.34
  151.0631 1 C8H9NO2+ 151.0628 1.79
  156.0445 1 C10H6NO+ 156.0444 0.77
  162.0549 1 C9H8NO2+ 162.055 -0.59
  163.0628 1 C9H9NO2+ 163.0628 0.25
  218.0842 1 C15H10N2+ 218.0838 1.84
  243.0789 1 C12H16ClO3+ 243.0782 2.52
  253.0524 1 C18H7NO+ 253.0522 0.65
  261.0892 1 C12H18ClO4+ 261.0888 1.52
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  77.0387 6317.9 15
  91.0543 23370.7 58
  104.0495 60191.7 151
  105.0573 127280 319
  106.0651 22916.1 57
  107.073 11861.8 29
  108.0439 3022.5 7
  116.0495 7531.8 18
  117.0574 9434.2 23
  118.0652 22609 56
  119.0366 66093.3 166
  120.0444 78774 197
  121.0521 3137.4 7
  121.0647 25650.9 64
  123.0674 5499.6 13
  128.0493 9297.9 23
  130.0286 13561.2 34
  132.0444 113290.8 284
  133.0522 333202.7 837
  134.06 39261 98
  139.0059 7885.6 19
  146.0604 10204.8 25
  148.0388 11876.4 29
  149.0472 240014.3 602
  151.0631 4572.4 11
  156.0445 2704.1 6
  162.0549 84340.5 211
  163.0628 397648.3 999
  218.0842 8129.4 20
  243.0789 9808.7 24
  253.0524 13519.5 33
  261.0892 6197.4 15
