ACCESSION: EA277913
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (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)}
  53.0386 1 C4H5+ 53.0386 -0.31
  65.0386 1 C5H5+ 65.0386 -0.25
  66.0464 1 C5H6+ 66.0464 -0.33
  77.0386 1 C6H5+ 77.0386 0.17
  78.0338 1 C5H4N+ 78.0338 -0.84
  78.0464 1 C6H6+ 78.0464 -0.02
  79.0542 1 C6H7+ 79.0542 0.17
  91.0416 1 C6H5N+ 91.0417 -0.12
  91.0542 1 C7H7+ 91.0542 -0.07
  92.0256 1 C6H4O+ 92.0257 -0.39
  92.0494 1 C6H6N+ 92.0495 -0.5
  93.0572 1 C6H7N+ 93.0573 -0.76
  95.0491 1 C6H7O+ 95.0491 -0.43
  103.0417 1 C7H5N+ 103.0417 0.09
  104.0495 1 C7H6N+ 104.0495 0.14
  105.0573 1 C7H7N+ 105.0573 0.09
  106.0287 1 C6H4NO+ 106.0287 -0.19
  106.0651 1 C7H8N+ 106.0651 0.04
  107.0729 1 C7H9N+ 107.073 -0.19
  108.0442 1 C6H6NO+ 108.0444 -1.39
  116.0494 1 C8H6N+ 116.0495 -0.65
  117.0572 1 C8H7N+ 117.0573 -0.52
  118.0651 1 C8H8N+ 118.0651 -0.05
  119.0366 1 C7H5NO+ 119.0366 -0.13
  120.0444 1 C7H6NO+ 120.0444 -0.09
  121.0521 1 C7H7NO+ 121.0522 -0.87
  121.0648 1 C8H9O+ 121.0648 -0.01
  128.0494 1 C9H6N+ 128.0495 -0.43
  130.0288 1 C8H4NO+ 130.0287 0.15
  130.0399 1 C7H4N3+ 130.04 -0.33
  132.0444 1 C8H6NO+ 132.0444 0
  133.0522 1 C8H7NO+ 133.0522 -0.42
  134.0236 1 C7H4NO2+ 134.0237 -0.11
  134.06 1 C8H8NO+ 134.06 -0.08
  139.0057 1 C6H4ClN2+ 139.0058 -0.09
  148.0394 1 C8H6NO2+ 148.0393 0.3
  149.0471 1 C8H7NO2+ 149.0471 -0.07
  162.0549 1 C9H8NO2+ 162.055 -0.03
  163.0627 1 C9H9NO2+ 163.0628 -0.37
  204.081 1 C15H10N+ 204.0808 1.15
  218.0838 1 C15H10N2+ 218.0838 -0.27
  253.0527 1 C15H10ClN2+ 253.0527 0.15
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  53.0386 1575.3 11
  65.0386 4420.2 31
  66.0464 2896.5 20
  77.0386 16002.8 114
  78.0338 1958.5 14
  78.0464 10997.8 78
  79.0542 3693.2 26
  91.0416 6720.1 48
  91.0542 21456.8 153
  92.0256 2255.8 16
  92.0494 8036 57
  93.0572 2623.4 18
  95.0491 3003 21
  103.0417 2166.6 15
  104.0495 139360.5 999
  105.0573 92692.9 664
  106.0287 11188.4 80
  106.0651 18695.8 134
  107.0729 3026.2 21
  108.0442 3019.8 21
  116.0494 1960.5 14
  117.0572 4795.9 34
  118.0651 16341.9 117
  119.0366 56291.4 403
  120.0444 92498.7 663
  121.0521 1668.3 11
  121.0648 23338 167
  128.0494 4350.9 31
  130.0288 15882.6 113
  130.0399 6161.6 44
  132.0444 99298.2 711
  133.0522 31205.7 223
  134.0236 24163.4 173
  134.06 9376.8 67
  139.0057 7697.5 55
  148.0394 17343.5 124
  149.0471 24855.6 178
  162.0549 43785.8 313
  163.0627 6777.3 48
  204.081 1782.5 12
  218.0838 4565.2 32
  253.0527 3110.6 22
