ACCESSION: EA277912
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  77.0386 1 C6H5+ 77.0386 -0.22
  78.0464 1 C6H6+ 78.0464 0.36
  79.0541 1 C6H7+ 79.0542 -1.1
  91.0414 1 C6H5N+ 91.0417 -3.19
  91.0542 1 C7H7+ 91.0542 -0.62
  92.0258 1 C6H4O+ 92.0257 0.91
  92.0495 1 C6H6N+ 92.0495 0.48
  93.0575 1 C6H7N+ 93.0573 2.25
  95.0493 1 C6H7O+ 95.0491 1.14
  103.0415 1 C7H5N+ 103.0417 -1.27
  104.0495 1 C7H6N+ 104.0495 0.04
  105.0573 1 C7H7N+ 105.0573 -0.01
  106.0288 1 C6H4NO+ 106.0287 0.75
  106.0651 1 C7H8N+ 106.0651 -0.15
  107.0726 1 C7H9N+ 107.073 -3.28
  108.0443 1 C6H6NO+ 108.0444 -0.93
  116.0495 1 C8H6N+ 116.0495 0.04
  117.0572 1 C8H7N+ 117.0573 -0.86
  118.0651 1 C8H8N+ 118.0651 -0.13
  119.0365 1 C7H5NO+ 119.0366 -0.21
  120.0443 1 C7H6NO+ 120.0444 -0.34
  121.0648 1 C8H9O+ 121.0648 -0.18
  123.0683 1 C7H9NO+ 123.0679 3.29
  128.0495 1 C9H6N+ 128.0495 0.11
  130.0286 1 C8H4NO+ 130.0287 -0.77
  132.0444 1 C8H6NO+ 132.0444 -0.08
  133.0522 1 C8H7NO+ 133.0522 -0.11
  134.0237 1 C7H4NO2+ 134.0237 -0.04
  134.06 1 C8H8NO+ 134.06 -0.15
  139.0057 1 C6H4ClN2+ 139.0058 -0.16
  146.0603 1 C6H11ClN2+ 146.0605 -1.83
  148.0393 1 C8H6NO2+ 148.0393 -0.37
  149.0471 1 C8H7NO2+ 149.0471 0.13
  162.0549 1 C9H8NO2+ 162.055 -0.09
  163.0627 1 C9H9NO2+ 163.0628 -0.31
  218.0836 1 C15H10N2+ 218.0838 -1.05
  243.0786 1 C12H16ClO3+ 243.0782 1.41
  253.0523 1 C18H7NO+ 253.0522 0.26
  353.1121 1 C17H15N5O4+ 353.1119 0.61
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  77.0386 10768.6 78
  78.0464 5738.5 41
  79.0541 4957.8 36
  91.0414 3442.8 25
  91.0542 17535.3 127
  92.0258 2875.5 20
  92.0495 3405.4 24
  93.0575 2350 17
  95.0493 2788.5 20
  103.0415 2417.2 17
  104.0495 96120.3 701
  105.0573 136928 999
  106.0288 3354.5 24
  106.0651 19800.5 144
  107.0726 5814.6 42
  108.0443 5432.2 39
  116.0495 5368.9 39
  117.0572 4689.9 34
  118.0651 16468 120
  119.0365 51980 379
  120.0443 99981.4 729
  121.0648 26719.4 194
  123.0683 3535.9 25
  128.0495 5078.1 37
  130.0286 12039.3 87
  132.0444 102436.9 747
  133.0522 125673.7 916
  134.0237 15875.8 115
  134.06 14362.5 104
  139.0057 9195.4 67
  146.0603 2282.5 16
  148.0393 20674.8 150
  149.0471 81875.5 597
  162.0549 58847.4 429
  163.0627 55473 404
  218.0836 4603.1 33
  243.0786 4034.3 29
  253.0523 5277.1 38
  353.1121 2455.5 17
