ACCESSION: MSBNK-CASMI_2016-SM846802
RECORD_TITLE: Pyraclostrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8468

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$EXACT_MASS: 387.09858
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.775 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 388.1055
MS$FOCUSED_ION: PRECURSOR_M/Z 388.1059
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-03dl-0900000000-f4798046f93f0c4257f0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0388 C5H5+ 1 65.0386 3.8
  75.0441 C3H7O2+ 1 75.0441 0.38
  77.0386 C6H5+ 1 77.0386 0.91
  78.0339 C5H4N+ 1 78.0338 0.46
  78.0465 C6H6+ 1 78.0464 0.81
  79.0543 C6H7+ 1 79.0542 0.43
  89.0384 C7H5+ 1 89.0386 -1.5
  91.0417 C6H5N+ 1 91.0417 0.19
  91.0542 C7H7+ 1 91.0542 -0.09
  94.0414 C6H6O+ 2 94.0413 0.93
  95.0491 C6H7O+ 1 95.0491 -0.69
  98.9996 C5H4Cl+ 1 98.9996 0.36
  104.0495 C7H6N+ 1 104.0495 0.37
  105.0573 C7H7N+ 1 105.0573 0.29
  106.0651 C7H8N+ 1 106.0651 0.07
  107.049 C7H7O+ 1 107.0491 -0.87
  107.073 C7H9N+ 1 107.073 0.29
  108.0443 C6H6NO+ 1 108.0444 -0.9
  109.0647 C7H9O+ 1 109.0648 -0.77
  116.0495 C8H6N+ 1 116.0495 -0.03
  117.0574 C8H7N+ 1 117.0573 0.63
  118.0652 C8H8N+ 1 118.0651 0.43
  119.0366 C7H5NO+ 2 119.0366 0.31
  119.073 C8H9N+ 1 119.073 0.24
  120.0444 C7H6NO+ 2 120.0444 0.19
  121.0649 C8H9O+ 2 121.0648 0.61
  123.0679 C7H9NO+ 2 123.0679 0.58
  126.0105 C6H5ClN+ 2 126.0105 0.12
  128.0495 C9H6N+ 1 128.0495 0.31
  129.0101 C6H6ClO+ 1 129.0102 -0.19
  129.0572 C9H7N+ 1 129.0573 -0.88
  130.0287 C8H4NO+ 2 130.0287 0
  130.0652 C9H8N+ 1 130.0651 0.64
  132.0444 C8H6NO+ 2 132.0444 0.2
  133.0522 C8H7NO+ 2 133.0522 0.19
  134.0235 C7H4NO2+ 2 134.0237 -0.78
  134.0601 C8H8NO+ 2 134.06 0.29
  135.0679 C8H9NO+ 2 135.0679 0.61
  137.0597 C8H9O2+ 2 137.0597 -0.3
  137.0835 C8H11NO+ 2 137.0835 0.11
  138.0105 C7H5ClN+ 2 138.0105 0.14
  139.0058 C6H4ClN2+ 2 139.0058 0.13
  144.0447 C6H9ClN2+ 2 144.0449 -1.5
  144.0809 C10H10N+ 1 144.0808 1.19
  146.0601 C9H8NO+ 2 146.06 0.5
  147.0316 C8H5NO2+ 2 147.0315 1.01
  148.0393 C8H6NO2+ 2 148.0393 -0.18
  149.0472 C8H7NO2+ 2 149.0471 0.46
  151.0184 C8H6ClN+ 2 151.0183 0.44
  151.063 C8H9NO2+ 2 151.0628 1.43
  156.0444 C10H6NO+ 2 156.0444 -0.22
  159.0554 C9H7N2O+ 2 159.0553 0.54
  162.055 C9H8NO2+ 2 162.055 0.16
  163.0628 C9H9NO2+ 2 163.0628 0
  164.0706 C9H10NO2+ 2 164.0706 -0.07
  166.0862 C9H12NO2+ 2 166.0863 -0.48
  174.055 C10H8NO2+ 2 174.055 0.31
  179.0009 C8H4ClN2O+ 2 179.0007 1.25
  179.0577 C9H9NO3+ 2 179.0577 0.28
  180.021 C9H7ClNO+ 2 180.0211 -0.2
  181.0158 C11H3NO2+ 2 181.0158 -0.42
  185.0711 C11H9N2O+ 2 185.0709 1.04
  188.0707 C11H10NO2+ 2 188.0706 0.62
  191.0815 C10H11N2O2+ 2 191.0815 0.05
  193.0162 C9H6ClN2O+ 2 193.0163 -0.8
  194.0813 C10H12NO3+ 2 194.0812 0.61
  196.0973 C7H17ClN2O2+ 2 196.0973 0.11
  204.0807 C15H10N+ 1 204.0808 -0.4
  207.0314 C13H5NO2+ 2 207.0315 -0.32
  216.0652 C12H10NO3+ 2 216.0655 -1.46
  218.0837 C15H10N2+ 1 218.0838 -0.46
  219.0912 C15H11N2+ 1 219.0917 -2.11
  232.0755 C16H10NO+ 2 232.0757 -0.88
  233.0947 C15H11N3+ 2 233.0947 -0.08
  234.0795 C12H13ClN3+ 3 234.0793 1.21
  241.0526 C14H10ClN2+ 2 241.0527 -0.26
  243.0795 C16H9N3+ 2 243.0791 1.79
  253.0528 C15H10ClN2+ 2 253.0527 0.32
  261.0899 C16H11N3O+ 3 261.0897 0.91
  267.056 C15H10ClN3+ 3 267.0558 0.77
  268.0637 C15H11ClN3+ 3 268.0636 0.27
  280.0635 C16H11ClN3+ 2 280.0636 -0.27
  281.048 C16H10ClN2O+ 2 281.0476 1.23
  288.0768 C17H10N3O2+ 2 288.0768 0.13
  296.0587 C16H11ClN3O+ 3 296.0585 0.66
  298.0745 C16H13ClN3O+ 3 298.0742 1.2
  299.0577 C19H9NO3+ 2 299.0577 0.06
  300.0645 C19H10NO3+ 2 300.0655 -3.34
  324.0537 C17H11ClN3O2+ 2 324.0534 0.74
  328.0846 C17H15ClN3O2+ 2 328.0847 -0.52
  356.0799 C18H15ClN3O3+ 1 356.0796 0.74
  357.087 C18H16ClN3O3+ 1 357.0875 -1.34
  388.1061 C19H19ClN3O4+ 1 388.1059 0.63
PK$NUM_PEAK: 93
PK$PEAK: m/z int. rel.int.
  65.0388 117051.8 1
  75.0441 766257.1 8
  77.0386 175802.9 1
  78.0339 120020.8 1
  78.0465 127745.2 1
  79.0543 508584.5 5
  89.0384 126489.8 1
  91.0417 131571.4 1
  91.0542 2500636 28
  94.0414 389724.5 4
  95.0491 156274 1
  98.9996 104718.5 1
  104.0495 4073915.2 45
  105.0573 12011035 135
  106.0651 2460791 27
  107.049 162052.8 1
  107.073 933504.2 10
  108.0443 89259.3 1
  109.0647 847840.6 9
  116.0495 897048.9 10
  117.0574 863144.4 9
  118.0652 3914451.2 44
  119.0366 6445874.5 72
  119.073 325936.7 3
  120.0444 5242742.5 59
  121.0649 1638764.2 18
  123.0679 1402018.5 15
  126.0105 510341.2 5
  128.0495 647432.8 7
  129.0101 164966.5 1
  129.0572 166145.1 1
  130.0287 993940.7 11
  130.0652 108877.4 1
  132.0444 12055765 136
  133.0522 28891530 325
  134.0235 625915.4 7
  134.0601 7764725 87
  135.0679 437980.2 4
  137.0597 176388.6 1
  137.0835 94327.7 1
  138.0105 307955.8 3
  139.0058 538130.1 6
  144.0447 122766.1 1
  144.0809 161777.5 1
  146.0601 2381122.8 26
  147.0316 107261.1 1
  148.0393 800119.4 9
  149.0472 31990146 360
  151.0184 115287.3 1
  151.063 725493.7 8
  156.0444 313277.4 3
  159.0554 358475.7 4
  162.055 16203627 182
  163.0628 74861488 844
  164.0706 38523148 434
  166.0862 1046461 11
  174.055 919230.9 10
  179.0009 95026.3 1
  179.0577 1031514.4 11
  180.021 132596.6 1
  181.0158 89736.7 1
  185.0711 98228.3 1
  188.0707 190838.6 2
  191.0815 426486.1 4
  193.0162 323809.1 3
  194.0813 88546712 999
  196.0973 125267.9 1
  204.0807 169710 1
  207.0314 89227.2 1
  216.0652 629254.4 7
  218.0837 907621.6 10
  219.0912 143261.3 1
  232.0755 181059.6 2
  233.0947 427841.1 4
  234.0795 153901.8 1
  241.0526 194416.9 2
  243.0795 887585.9 10
  253.0528 1726278.8 19
  261.0899 1737151.6 19
  267.056 169782.4 1
  268.0637 440838 4
  280.0635 499962.3 5
  281.048 563802.4 6
  288.0768 125308.4 1
  296.0587 23740262 267
  298.0745 413328.1 4
  299.0577 93574.3 1
  300.0645 91096.5 1
  324.0537 4185817.8 47
  328.0846 463974.3 5
  356.0799 4942839 55
  357.087 523836.5 5
  388.1061 7729760.5 87
//