ACCESSION: MSBNK-Athens_Univ-AU259301
RECORD_TITLE: Pyraclostrobin; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2593

CH$NAME: Pyraclostrobin
CH$NAME: methyl N-[2-[[1-(4-chlorophenyl)pyrazol-3-yl]oxymethyl]phenyl]-N-methoxycarbamate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₉H₁₈ClN₃O₄
CH$EXACT_MASS: 387.0985837
CH$SMILES: CON(C(=O)OC)C1=C(COC2=NN(C=C2)C2=CC=C(Cl)C=C2)C=CC=C1
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$LINK: CHEBI 78780
CH$LINK: PUBCHEM CID:6422843
CH$LINK: INCHIKEY HZRSNVGNWUDEFX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4928348
CH$LINK: COMPTOX DTXSID7032638

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.248 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 388.1061
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0006-0906000000-82a3012053b623c0bdfc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  149.0458 C2H12ClNO4+ 4 149.0449 5.8
  162.0536 C3H13ClNO4+ 4 162.0528 4.89
  163.0613 C3H14ClNO4+ 4 163.0606 4.51
  164.0693 C9H10NO2+ 4 164.0706 -7.97
  165.0724 C8[13]CH10NO2+ 1 165.0745 -12.63
  194.0804 C7H15ClN2O2+ 3 194.0817 -6.48
  195.0834 C6[13]CH15ClN2O2+ 1 195.0856 -11.06
  296.0583 C16H11ClN3O+ 4 296.0585 -0.71
  297.0614 C15[13]CH11ClN3O+ 1 297.0624 -3.48
  298.0556 C16H11[37]ClN3O+ 1 298.0561 -1.89
  324.0531 C17H11ClN3O2+ 2 324.0534 -1.04
  356.0797 C18H15ClN3O3+ 1 356.0796 0.04
  357.0838 C17[13]CH15ClN3O3+ 1 357.0835 0.74
  358.0772 C18H15[37]ClN3O3+ 1 358.0772 -0.16
  388.106 C19H19ClN3O4+ 1 388.1059 0.28
  389.1088 C18[13]CH19ClN3O4+ 1 389.1098 -2.47
  390.1033 C19H19[37]ClN3O4+ 1 390.1035 -0.3
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  149.0458 18704 7
  162.0536 51644 21
  163.0613 149108 60
  164.0693 285152 116
  165.0724 21176 8
  194.0804 2449664 999
  195.0834 169420 69
  296.0583 233152 95
  297.0614 38052 15
  298.0556 59248 24
  324.0531 39512 16
  356.0797 232896 94
  357.0838 60984 24
  358.0772 60748 24
  388.106 1290100 526
  389.1088 237304 96
  390.1033 328104 133
//