ACCESSION: EA277909
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 30%; R=15000; [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 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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)}
  75.0441 1 C3H7O2+ 75.0441 0.19
  104.0494 1 C7H6N+ 104.0495 -0.63
  105.0573 1 C7H7N+ 105.0573 -0.2
  106.0651 1 C7H8N+ 106.0651 0.04
  118.0651 1 C8H8N+ 118.0651 0.12
  119.0366 1 C7H5NO+ 119.0366 -0.04
  120.044 1 C7H6NO+ 120.0444 -2.83
  128.0494 1 C9H6N+ 128.0495 -0.36
  132.0443 1 C8H6NO+ 132.0444 -0.38
  133.0521 1 C8H7NO+ 133.0522 -0.64
  134.06 1 C8H8NO+ 134.06 -0.52
  146.0602 1 C6H11ClN2+ 146.0605 -2.17
  149.0471 1 C8H7NO2+ 149.0471 -0.2
  162.0549 1 C9H8NO2+ 162.055 -0.15
  163.0628 1 C9H9NO2+ 163.0628 0.12
  164.0705 1 C9H10NO2+ 164.0706 -0.4
  166.0861 1 C9H12NO2+ 166.0863 -0.81
  174.0548 1 C10H8NO2+ 174.055 -1.18
  179.0575 1 C9H9NO3+ 179.0577 -0.97
  191.0812 1 C10H11N2O2+ 191.0815 -1.49
  193.0162 1 C9H6ClN2O+ 193.0163 -0.76
  194.081 1 C10H12NO3+ 194.0812 -0.72
  216.0659 1 C9H13ClN2O2+ 216.066 -0.4
  253.0535 1 C15H10ClN2+ 253.0527 3.03
  261.089 1 C12H18ClO4+ 261.0888 0.75
  296.0582 1 C19H8N2O2+ 296.058 0.58
  324.0532 1 C17H11ClN3O2+ 324.0534 -0.59
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  75.0441 2400.6 5
  104.0494 5411.5 12
  105.0573 4557.3 10
  106.0651 2867.2 6
  118.0651 19302.1 42
  119.0366 11533.1 25
  120.044 4063.3 9
  128.0494 4462.9 9
  132.0443 26805.8 59
  133.0521 72608.3 161
  134.06 47733.2 105
  146.0602 5256.6 11
  149.0471 177266.3 393
  162.0549 113799.6 252
  163.0628 450040.6 999
  164.0705 272903.3 605
  166.0861 17292.1 38
  174.0548 5747.1 12
  179.0575 5682.7 12
  191.0812 3711.3 8
  193.0162 3871.5 8
  194.081 140320.5 311
  216.0659 5752.9 12
  253.0535 3080.5 6
  261.089 6064.5 13
  296.0582 102238.6 226
  324.0532 14916.9 33
