ACCESSION: MSBNK-Athens_Univ-AU259306
RECORD_TITLE: Pyraclostrobin; LC-ESI-QTOF; MS2; CE: Ramp 23.4-35.0 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 23.4-35.0 eV
AC$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 11.239 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$FOCUSED_ION: BASE_PEAK 388.1063
MS$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$SPLASH: splash10-03di-0900000000-8f4e757f1279dec2952a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0435 C3H7O2+ 3 75.0441 -6.78
  91.0543 C7H7+ 1 91.0542 0.99
  104.0498 C7H6N+ 2 104.0495 3.18
  105.0579 C7H7N+ 1 105.0573 5.97
  106.0656 C7H8N+ 1 106.0651 4.61
  107.0733 C7H9N+ 2 107.073 3.14
  109.0659 C4H12ClN+ 3 109.0653 5.66
  117.0572 C8H7N+ 3 117.0573 -0.49
  118.0653 C8H8N+ 3 118.0651 1.41
  119.0365 C7H5NO+ 4 119.0366 -0.59
  120.044 C7H6NO+ 4 120.0444 -3.09
  121.0645 C8H9O+ 4 121.0648 -2.3
  128.0487 C9H6N+ 3 128.0495 -5.91
  130.0282 C8H4NO+ 4 130.0287 -4.03
  132.044 C8H6NO+ 4 132.0444 -2.62
  133.0518 C8H7NO+ 4 133.0522 -3.14
  134.0594 C8H8NO+ 4 134.06 -4.82
  135.0644 C7[13]CH8NO+ 1 135.0639 3.49
  146.0591 C9H8NO+ 5 146.06 -6.5
  148.0381 C2H11ClNO4+ 4 148.0371 6.82
  149.0464 C8H7NO2+ 4 149.0471 -4.83
  150.0496 C7[13]CH7NO2+ 1 150.051 -9.88
  151.0615 C2H14ClNO4+ 4 151.0606 6
  162.0541 C9H8NO2+ 4 162.055 -5.21
  163.0619 C9H9NO2+ 4 163.0628 -5.13
  164.069 C9H10NO2+ 4 164.0706 -9.8
  165.0725 C8[13]CH10NO2+ 1 165.0745 -12.41
  166.0849 C3H17ClNO4+ 4 166.0841 5.12
  179.0569 C9H9NO3+ 3 179.0577 -4.58
  194.0806 C10H12NO3+ 3 194.0812 -2.8
  195.0836 C9[13]CH12NO3+ 1 195.0851 -7.42
  216.0649 C12H10NO3+ 4 216.0655 -2.88
  253.0521 C18H7NO+ 5 253.0522 -0.3
  261.0894 C16H11N3O+ 6 261.0897 -0.84
  296.0588 C16H11ClN3O+ 4 296.0585 1.08
  297.0619 C15[13]CH11ClN3O+ 1 297.0624 -1.91
  298.056 C16H11[37]ClN3O+ 1 298.0561 -0.39
  324.0528 C17H11ClN3O2+ 2 324.0534 -2.01
  326.0504 C17H11[37]ClN3O2+ 1 326.051 -1.87
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  75.0435 12744 11
  91.0543 11484 10
  104.0498 16492 15
  105.0579 22292 20
  106.0656 12160 11
  107.0733 6184 5
  109.0659 6184 5
  117.0572 6356 5
  118.0653 28780 26
  119.0365 43004 40
  120.044 24128 22
  121.0645 8516 7
  128.0487 7296 6
  130.0282 7832 7
  132.044 97452 90
  133.0518 162232 150
  134.0594 78916 73
  135.0644 7740 7
  146.0591 12140 11
  148.0381 5956 5
  149.0464 286356 266
  150.0496 22224 20
  151.0615 6076 5
  162.0541 168780 157
  163.0619 1073388 999
  164.069 445852 414
  165.0725 33316 31
  166.0849 11380 10
  179.0569 13744 12
  194.0806 223592 208
  195.0836 23716 22
  216.0649 7248 6
  253.0521 11612 10
  261.0894 20252 18
  296.0588 128924 119
  297.0619 26732 24
  298.056 40948 38
  324.0528 17252 16
  326.0504 5796 5
//