ACCESSION: MSBNK-Athens_Univ-AU259305
RECORD_TITLE: Pyraclostrobin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.204 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$FOCUSED_ION: BASE_PEAK 388.1065
MS$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$SPLASH: splash10-01qa-0900000000-b62a838a2239370a7ec6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.0488 C8H6N+ 3 116.0495 -5.39
  117.0565 C8H7N+ 3 117.0573 -6.47
  118.0643 C8H8N+ 3 118.0651 -7.1
  119.036 C7H5NO+ 4 119.0366 -4.53
  120.0438 C7H6NO+ 4 120.0444 -5.16
  121.0474 C6[13]CH6NO+ 1 121.0483 -7.15
  121.0641 C6H7N3+ 5 121.0634 5.74
  122.0669 C5[13]CH7N3+ 1 122.0674 -3.89
  128.0486 C9H6N+ 4 128.0495 -6.69
  129.0558 C3H12ClNO2+ 4 129.0551 5.08
  130.0279 C8H4NO+ 5 130.0287 -6.62
  130.0638 C3H13ClNO2+ 4 130.0629 6.48
  132.0437 C8H6NO+ 4 132.0444 -5.42
  133.0513 C8H7NO+ 5 133.0522 -6.64
  134.0227 C7H4NO2+ 4 134.0237 -6.94
  134.0577 C7[13]CH7NO+ 1 134.0561 11.67
  135.0645 C3H9N3O3+ 4 135.0638 4.93
  138.0095 C10H2O+ 5 138.01 -3.6
  146.0586 C3H13ClNO3+ 5 146.0578 5.26
  147.0301 C2H10ClNO4+ 4 147.0293 5.81
  148.0383 C8H6NO2+ 4 148.0393 -6.98
  149.0462 C8H7NO2+ 4 149.0471 -6.43
  150.0494 C7[13]CH7NO2+ 1 150.051 -10.67
  151.0618 C8H9NO2+ 4 151.0628 -6.5
  162.0542 C9H8NO2+ 4 162.055 -4.92
  163.0618 C9H9NO2+ 4 163.0628 -5.86
  164.0666 C8[13]CH9NO2+ 1 164.0667 -0.54
  165.0699 C13H9+ 4 165.0699 0.31
  179.0566 C9H9NO3+ 3 179.0577 -6.05
  204.08 C15H10N+ 4 204.0808 -4.03
  218.0834 C15H10N2+ 4 218.0838 -2.13
  219.0892 C9H16ClN2O2+ 4 219.0895 -1.07
  232.0761 C13H13ClN2+ 5 232.0762 -0.48
  233.0938 C11H18ClO3+ 6 233.0939 -0.42
  243.0785 C16H9N3+ 6 243.0791 -2.61
  244.083 C15[13]CH9N3+ 1 244.083 0.17
  253.0522 C15H10ClN2+ 5 253.0527 -1.82
  254.056 C14[13]CH10ClN2+ 1 254.0566 -2.22
  255.0495 C15H10[37]ClN2+ 1 255.0503 -3.05
  261.0896 C16H11N3O+ 6 261.0897 -0.4
  267.0559 C15H10ClN3+ 5 267.0558 0.58
  296.0585 C16H11ClN3O+ 4 296.0585 -0.18
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  116.0488 8244 9
  117.0565 12664 14
  118.0643 28300 33
  119.036 113480 134
  120.0438 205200 242
  121.0474 16596 19
  121.0641 52816 62
  122.0669 4868 5
  128.0486 23320 27
  129.0558 9100 10
  130.0279 37100 43
  130.0638 4408 5
  132.0437 410028 484
  133.0513 665216 786
  134.0227 53560 63
  134.0577 85712 101
  135.0645 10736 12
  138.0095 7396 8
  146.0586 13096 15
  147.0301 5140 6
  148.0383 75320 89
  149.0462 618684 731
  150.0494 36828 43
  151.0618 8808 10
  162.0542 308776 364
  163.0618 845396 999
  164.0666 81828 96
  165.0699 6288 7
  179.0566 6512 7
  204.08 13484 15
  218.0834 29448 34
  219.0892 13036 15
  232.0761 12104 14
  233.0938 8364 9
  243.0785 22676 26
  244.083 5732 6
  253.0522 30272 35
  254.056 6644 7
  255.0495 8540 10
  261.0896 9284 10
  267.0559 5452 6
  296.0585 4544 5
//