ACCESSION: EA277914
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 35%; R=30000; [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$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  118.0651 1 C8H8N+ 118.0651 0.04
  119.0365 1 C7H5NO+ 119.0366 -0.55
  120.0443 1 C7H6NO+ 120.0444 -0.67
  132.0444 1 C8H6NO+ 132.0444 -0.08
  133.0522 1 C8H7NO+ 133.0522 -0.42
  134.0601 1 C8H8NO+ 134.06 0.22
  149.0471 1 C8H7NO2+ 149.0471 -0.07
  162.0549 1 C9H8NO2+ 162.055 -0.03
  163.0628 1 C9H9NO2+ 163.0628 -0.06
  164.0707 1 C9H10NO2+ 164.0706 0.27
  166.0862 1 C9H12NO2+ 166.0863 -0.63
  194.0813 1 C10H12NO3+ 194.0812 0.57
  216.0656 1 C12H10NO3+ 216.0655 0.28
  280.063 1 C16H11ClN3+ 280.0636 -2.08
  281.0473 1 C19H7NO2+ 281.0471 0.75
  296.0584 1 C16H11ClN3O+ 296.0585 -0.22
  298.0738 1 C19H10N2O2+ 298.0737 0.24
  324.0531 1 C17H11ClN3O2+ 324.0534 -1.14
  328.0842 1 C17H15ClN3O2+ 328.0847 -1.53
  356.0793 1 C18H15ClN3O3+ 356.0796 -0.91
  357.0869 1 C18H16ClN3O3+ 357.0875 -1.63
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  118.0651 3825 7
  119.0365 3015.3 6
  120.0443 5993.2 12
  132.0444 7828.9 16
  133.0522 10464.7 21
  134.0601 10477.4 21
  149.0471 51055 106
  162.0549 61183.1 127
  163.0628 63164.6 131
  164.0707 151520.1 316
  166.0862 1801.9 3
  194.0813 478087.6 999
  216.0656 4251.5 8
  280.063 2569.6 5
  281.0473 2791.1 5
  296.0584 343140.9 717
  298.0738 6452.9 13
  324.0531 87554.3 182
  328.0842 9857.6 20
  356.0793 304500.9 636
  357.0869 27778 58
