ACCESSION: EA277904
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; 45%; 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 45 % (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)}
  75.0438 1 C3H7O2+ 75.0441 -2.88
  91.0543 1 C7H7+ 91.0542 0.59
  104.0495 1 C7H6N+ 104.0495 0.71
  105.0572 1 C7H7N+ 105.0573 -0.67
  106.0651 1 C7H8N+ 106.0651 -0.43
  107.0728 1 C7H9N+ 107.073 -1.31
  109.0649 1 C7H9O+ 109.0648 1.27
  116.049 1 C8H6N+ 116.0495 -3.67
  118.0653 1 C8H8N+ 118.0651 1.14
  119.0365 1 C7H5NO+ 119.0366 -0.38
  120.0443 1 C7H6NO+ 120.0444 -0.42
  128.0494 1 C9H6N+ 128.0495 -0.82
  130.0293 1 C8H4NO+ 130.0287 4.23
  132.0444 1 C8H6NO+ 132.0444 -0.3
  133.0522 1 C8H7NO+ 133.0522 -0.19
  134.0599 1 C8H8NO+ 134.06 -0.75
  146.06 1 C6H11ClN2+ 146.0605 -3.34
  149.0472 1 C8H7NO2+ 149.0471 0.34
  151.0635 1 C8H9NO2+ 151.0628 4.9
  162.055 1 C9H8NO2+ 162.055 0.15
  163.0629 1 C9H9NO2+ 163.0628 0.74
  164.0706 1 C9H10NO2+ 164.0706 -0.09
  166.0862 1 C9H12NO2+ 166.0863 -0.57
  179.0575 1 C9H9NO3+ 179.0577 -1.14
  193.0162 1 C9H6ClN2O+ 193.0163 -0.71
  194.0814 1 C10H12NO3+ 194.0812 1.24
  253.0528 1 C15H10ClN2+ 253.0527 0.19
  268.0641 1 C17H13ClO+ 268.0649 -3.15
  296.0582 1 C19H8N2O2+ 296.058 0.51
  324.0534 1 C17H11ClN3O2+ 324.0534 0.03
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  75.0438 5269.4 7
  91.0543 9373.3 12
  104.0495 15988.5 21
  105.0572 24632.1 33
  106.0651 10006.4 13
  107.0728 6626.3 8
  109.0649 3756.9 5
  116.049 5164.4 6
  118.0653 22333.7 30
  119.0365 36972.8 50
  120.0443 20561.6 27
  128.0494 6760.6 9
  130.0293 5191.3 7
  132.0444 71018.5 96
  133.0522 235334.4 318
  134.0599 63774 86
  146.06 13114.8 17
  149.0472 258303.8 349
  151.0635 2899.8 3
  162.055 106681.8 144
  163.0629 737978.2 999
  164.0706 98652.8 133
  166.0862 6327.5 8
  179.0575 12006.6 16
  193.0162 4913 6
  194.0814 13190.4 17
  253.0528 8284.6 11
  268.0641 3478.2 4
  296.0582 47582.2 64
  324.0534 3986 5
