ACCESSION: EA277911
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 60%; 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 60 % (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)}
  75.044 1 C3H7O2+ 75.0441 -0.61
  77.0386 1 C6H5+ 77.0386 0.04
  78.0464 1 C6H6+ 78.0464 -0.66
  79.0543 1 C6H7+ 79.0542 1.43
  91.0542 1 C7H7+ 91.0542 -0.07
  104.0495 1 C7H6N+ 104.0495 0.04
  105.0573 1 C7H7N+ 105.0573 0.18
  106.0651 1 C7H8N+ 106.0651 0.14
  107.0729 1 C7H9N+ 107.073 -0.19
  116.05 1 C8H6N+ 116.0495 4.52
  117.0574 1 C8H7N+ 117.0573 0.85
  118.0652 1 C8H8N+ 118.0651 0.38
  119.0366 1 C7H5NO+ 119.0366 0.46
  120.0444 1 C7H6NO+ 120.0444 -0.09
  121.0648 1 C8H9O+ 121.0648 -0.01
  123.0678 1 C7H9NO+ 123.0679 -0.69
  128.0495 1 C9H6N+ 128.0495 -0.2
  130.0285 1 C8H4NO+ 130.0287 -1.46
  132.0444 1 C8H6NO+ 132.0444 0.07
  133.0522 1 C8H7NO+ 133.0522 0.26
  134.0239 1 C7H4NO2+ 134.0237 1.46
  134.0601 1 C8H8NO+ 134.06 0.45
  138.0103 1 C7H5ClN+ 138.0105 -1.18
  146.0601 1 C6H11ClN2+ 146.0605 -3.2
  148.0393 1 C8H6NO2+ 148.0393 -0.24
  149.0472 1 C8H7NO2+ 149.0471 0.47
  151.0623 1 C8H9NO2+ 151.0628 -3.18
  162.055 1 C9H8NO2+ 162.055 0.4
  163.0628 1 C9H9NO2+ 163.0628 0.37
  164.0706 1 C9H10NO2+ 164.0706 -0.27
  204.0814 1 C15H10N+ 204.0808 3.21
  218.0839 1 C15H10N2+ 218.0838 0.23
  243.079 1 C12H16ClO3+ 243.0782 3.26
  253.0521 1 C18H7NO+ 253.0522 -0.61
  296.0582 1 C19H8N2O2+ 296.058 0.71
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  75.044 1661 6
  77.0386 2656.3 10
  78.0464 2453.1 9
  79.0543 4151 15
  91.0542 15434.3 58
  104.0495 42014.3 159
  105.0573 95105.8 361
  106.0651 16521.1 62
  107.0729 6547.7 24
  116.05 3983.6 15
  117.0574 4724.6 17
  118.0652 14189.8 53
  119.0366 48133.4 183
  120.0444 51446.4 195
  121.0648 18914.2 71
  123.0678 5948.5 22
  128.0495 6798.7 25
  130.0285 8188.8 31
  132.0444 84189.6 320
  133.0522 236228.8 898
  134.0239 3168.3 12
  134.0601 23572.5 89
  138.0103 3180.8 12
  146.0601 7859 29
  148.0393 6431.5 24
  149.0472 160971.7 612
  151.0623 3046.1 11
  162.055 56309.6 214
  163.0628 262749.2 999
  164.0706 9145 34
  204.0814 1957.2 7
  218.0839 8510.5 32
  243.079 4786.4 18
  253.0521 7096.1 26
  296.0582 3661 13
