MassBank Record: SM846802



 Pyraclostrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 //