ACCESSION: EA277906
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  66.0464 1 C5H6+ 66.0464 0.43
  77.0386 1 C6H5+ 77.0386 -0.22
  78.0464 1 C6H6+ 78.0464 -0.28
  79.0543 1 C6H7+ 79.0542 1.43
  91.0413 1 C6H5N+ 91.0417 -3.41
  91.0543 1 C7H7+ 91.0542 1.03
  92.0259 1 C6H4O+ 92.0257 2.32
  92.0496 1 C6H6N+ 92.0495 0.92
  94.0411 1 C6H6O+ 94.0413 -1.87
  104.0495 1 C7H6N+ 104.0495 0.14
  105.0573 1 C7H7N+ 105.0573 -0.2
  106.0286 1 C6H4NO+ 106.0287 -1.04
  106.0652 1 C7H8N+ 106.0651 0.51
  107.073 1 C7H9N+ 107.073 0.93
  108.0443 1 C6H6NO+ 108.0444 -1.02
  116.0499 1 C8H6N+ 116.0495 3.31
  117.0574 1 C8H7N+ 117.0573 1.11
  118.0651 1 C8H8N+ 118.0651 -0.56
  119.0366 1 C7H5NO+ 119.0366 -0.13
  120.0444 1 C7H6NO+ 120.0444 0.16
  121.0647 1 C8H9O+ 121.0648 -0.75
  123.0681 1 C7H9NO+ 123.0679 1.66
  128.0496 1 C9H6N+ 128.0495 0.58
  130.0283 1 C8H4NO+ 130.0287 -3.08
  132.0444 1 C8H6NO+ 132.0444 -0.08
  133.0522 1 C8H7NO+ 133.0522 -0.49
  134.0238 1 C7H4NO2+ 134.0237 1.01
  134.06 1 C8H8NO+ 134.06 -0.15
  138.011 1 C7H5ClN+ 138.0105 3.89
  139.0056 1 C6H4ClN2+ 139.0058 -0.95
  146.0599 1 C6H11ClN2+ 146.0605 -4.36
  148.0394 1 C8H6NO2+ 148.0393 0.51
  149.0471 1 C8H7NO2+ 149.0471 0
  162.0549 1 C9H8NO2+ 162.055 -0.22
  163.0629 1 C9H9NO2+ 163.0628 0.49
  218.0843 1 C15H10N2+ 218.0838 2.11
  243.0771 1 C12H16ClO3+ 243.0782 -4.77
  253.0528 1 C15H10ClN2+ 253.0527 0.27
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  66.0464 3887 19
  77.0386 18597.2 92
  78.0464 8457.4 42
  79.0543 3296.1 16
  91.0413 3854.6 19
  91.0543 27276.4 135
  92.0259 2654.3 13
  92.0496 5412.5 26
  94.0411 3270.7 16
  104.0495 127277 633
  105.0573 200744.5 999
  106.0286 8251.6 41
  106.0652 31851.4 158
  107.073 7890.2 39
  108.0443 4247.2 21
  116.0499 6066 30
  117.0574 6542.8 32
  118.0651 21724.2 108
  119.0366 79723.2 396
  120.0444 132307.8 658
  121.0647 36992.2 184
  123.0681 7802.3 38
  128.0496 5233.6 26
  130.0283 15070.5 74
  132.0444 137718.5 685
  133.0522 168819.1 840
  134.0238 19119.8 95
  134.06 22358.4 111
  138.011 3526.6 17
  139.0056 11963.6 59
  146.0599 3866.2 19
  148.0394 31276.9 155
  149.0471 119774.7 596
  162.0549 87647.3 436
  163.0629 89180.4 443
  218.0843 7470.7 37
  243.0771 7323.7 36
  253.0528 10620.3 52
