ACCESSION: MSBNK-Eawag-EA277903
RECORD_TITLE: Pyraclostrobin; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 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$LINK: CHEMSPIDER 4928348
CH$LINK: COMPTOX DTXSID7032638

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-03di-0900000000-e762e45a4a56f1b174c5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0443 C3H7O2+ 1 75.0441 3.12
  104.0491 C7H6N+ 1 104.0495 -3.42
  105.0574 C7H7N+ 1 105.0573 1.14
  118.0653 C8H8N+ 1 118.0651 1.73
  119.0367 C7H5NO+ 2 119.0366 0.88
  120.0449 C7H6NO+ 2 120.0444 4.08
  128.0494 C9H6N+ 1 128.0495 -0.28
  132.0445 C8H6NO+ 2 132.0444 0.53
  133.0522 C8H7NO+ 2 133.0522 0.26
  134.0601 C8H8NO+ 2 134.06 0.45
  146.061 C6H11ClN2+ 1 146.0605 3.17
  149.0472 C8H7NO2+ 2 149.0471 0.54
  162.0551 C9H8NO2+ 2 162.055 1.08
  163.063 C9H9NO2+ 2 163.0628 1.04
  164.0707 C9H10NO2+ 2 164.0706 0.76
  166.0861 C9H12NO2+ 2 166.0863 -0.69
  174.0551 C10H8NO2+ 2 174.055 0.66
  179.0579 C9H9NO3+ 2 179.0577 1.15
  194.0813 C10H12NO3+ 2 194.0812 0.52
  261.0892 C12H18ClO4+ 2 261.0888 1.37
  268.0654 C17H13ClO+ 1 268.0649 1.78
  281.0472 C19H7NO2+ 2 281.0471 0.36
  296.0586 C16H11ClN3O+ 3 296.0585 0.25
  324.0528 C17H11ClN3O2+ 1 324.0534 -1.88
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  75.0443 4764 8
  104.0491 4683.7 8
  105.0574 8808.6 15
  118.0653 25953.2 46
  119.0367 15788.2 28
  120.0449 5602.1 10
  128.0494 5010 9
  132.0445 34581 62
  133.0522 99342.3 179
  134.0601 62681.6 113
  146.061 4348.6 7
  149.0472 232749 420
  162.0551 143442.3 258
  163.063 553403 999
  164.0707 359776.1 649
  166.0861 20521.5 37
  174.0551 4663 8
  179.0579 9946.5 17
  194.0813 187816.1 339
  261.0892 8262.7 14
  268.0654 4198.4 7
  281.0472 4468.9 8
  296.0586 131968.3 238
  324.0528 20685.4 37
//