MassBank Record: SM838502



 Flusilazole; 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: SM838502
RECORD_TITLE: Flusilazole; 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 8385

CH$NAME: Flusilazole CH$NAME: bis(4-fluorophenyl)-methyl-(1,2,4-triazol-1-ylmethyl)silane CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C16H15F2N3Si CH$EXACT_MASS: 315.10033 CH$SMILES: C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1 CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3 CH$LINK: CAS 85509-19-9 CH$LINK: CHEBI 81922 CH$LINK: KEGG C18733 CH$LINK: PUBCHEM CID:73675 CH$LINK: INCHIKEY FQKUGOMFVDPBIZ-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 66326
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.149 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.1072 MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 MS$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: splash10-014i-1609000000-da4e6e3286e88abb3117 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 53.0388 C4H5+ 1 53.0386 3.69 61.0106 CH5OSi+ 1 61.0104 2.27 77.0386 C6H5+ 2 77.0386 0.22 79.001 CH4FOSi+ 1 79.001 -0.14 79.0543 C6H7+ 2 79.0542 0.43 81.0335 C5H5O+ 2 81.0335 -0.28 91.0542 C7H7+ 2 91.0542 -0.09 94.0413 C6H6O+ 2 94.0413 -0.29 95.0491 C6H7O+ 2 95.0491 -0.12 103.0542 C8H7+ 2 103.0542 -0.25 105.0447 C6H5N2+ 1 105.0447 0.03 105.0699 C8H9+ 2 105.0699 -0.1 109.0315 CH3F2N4+ 1 109.032 -4.68 109.0447 C7H6F+ 2 109.0448 -0.58 115.0542 C9H7+ 2 115.0542 -0.19 128.0622 C10H8+ 2 128.0621 1.12 129.0697 C5H8FN3+ 2 129.0697 0.06 139.0541 C11H7+ 2 139.0542 -0.61 141.0167 C6H6FOSi+ 2 141.0166 0.22 141.0698 C11H9+ 2 141.0699 -0.7 151.0373 C8H8FSi+ 2 151.0374 -0.33 152.0621 C12H8+ 2 152.0621 0.1 153.0698 C12H9+ 2 153.0699 -0.27 155.0855 C12H11+ 2 155.0855 -0.02 159.0605 C11H8F+ 2 159.0605 0.01 164.0619 C8H7FN3+ 2 164.0619 0.55 165.0699 C13H9+ 2 165.0699 0.19 166.0777 C13H10+ 2 166.0777 -0.07 167.0324 C8H8FOSi+ 2 167.0323 0.92 168.0571 C12H8O+ 2 168.057 0.76 169.028 C8H7F2Si+ 1 169.028 0.3 169.0479 C8H10FOSi+ 2 169.0479 -0.31 171.0436 C8H9F2Si+ 1 171.0436 -0.28 171.0804 C12H11O+ 2 171.0804 -0.53 175.0221 C10H3F2N+ 1 175.0228 -3.89 178.0776 C14H10+ 2 178.0777 -0.34 179.0855 C14H11+ 2 179.0855 -0.23 181.0757 C12H9N2+ 1 181.076 -1.76 181.1011 C14H13+ 2 181.1012 -0.19 183.0605 C13H8F+ 2 183.0605 0.05 183.0799 C11H9N3+ 1 183.0791 4.65 184.0684 C13H9F+ 2 184.0683 0.4 185.0761 C13H10F+ 2 185.0761 0.01 188.0648 C6H11FN3OSi+ 2 188.065 -1.02 189.0376 C11H5F2N+ 1 189.0385 -4.79 193.0759 C13H9N2+ 1 193.076 -0.4 199.0384 C9H9F2OSi+ 1 199.0385 -0.46 205.0691 C12H9F2N+ 1 205.0698 -2.98 217.048 C12H10FOSi+ 2 217.0479 0.15 219.0435 C12H9F2Si+ 1 219.0436 -0.72 220.0698 C10H11FN3Si+ 2 220.0701 -1.16 227.0685 C9H11F2N3Si+ 2 227.0685 0.07 231.044 C13H9F2Si+ 1 231.0436 1.51 232.051 C13H10F2Si+ 1 232.0514 -1.69 233.0596 C13H11F2Si+ 1 233.0593 1.48 235.0391 C12H9F2OSi+ 1 235.0385 2.66 235.0583 C15H11OSi+ 2 235.0574 3.89 237.0543 C12H11F2OSi+ 1 237.0542 0.43 245.059 C14H11F2Si+ 1 245.0593 -1.06 245.0794 C14H14FOSi+ 2 245.0792 0.57 247.0751 C14H13F2Si+ 1 247.0749 0.73 249.054 C16H10FSi+ 2 249.053 4.04 253.049 C15H10FOSi+ 2 253.0479 4.16 265.0852 C12H13F2N3Si+ 1 265.0841 4.19 316.1077 C16H16F2N3Si+ 1 316.1076 0.4 PK$NUM_PEAK: 65 PK$PEAK: m/z int. rel.int. 53.0388 3918596.8 9 61.0106 2099829.2 4 77.0386 14175326 32 79.001 2321392.8 5 79.0543 5313500 12 81.0335 806997.4 1 91.0542 11665068 27 94.0413 1777474.8 4 95.0491 17414358 40 103.0542 3202449 7 105.0447 6426512.5 14 105.0699 11802979 27 109.0315 2382309.5 5 109.0447 4248805 9 115.0542 2890774 6 128.0622 1665976.8 3 129.0697 617785.8 1 139.0541 658094.9 1 141.0167 1172342 2 141.0698 5562485.5 12 151.0373 1863545.6 4 152.0621 8715924 20 153.0698 11527930 26 155.0855 1150586 2 159.0605 856909.4 1 164.0619 2624020.5 6 165.0699 168059232 390 166.0777 20652620 47 167.0324 1784047.2 4 168.0571 715087.6 1 169.028 1078381 2 169.0479 9338276 21 171.0436 10439287 24 171.0804 721819.5 1 175.0221 2966199.8 6 178.0776 4243778 9 179.0855 4304613 9 181.0757 1103262.6 2 181.1011 769170.9 1 183.0605 7078201.5 16 183.0799 466404.3 1 184.0684 566016.1 1 185.0761 22565396 52 188.0648 920923 2 189.0376 888408.4 2 193.0759 674222.3 1 199.0384 1038557 2 205.0691 678556.7 1 217.048 4056253.8 9 219.0435 1702318 3 220.0698 1593802.8 3 227.0685 3873108.2 8 231.044 989867.7 2 232.051 1296837.6 3 233.0596 630642 1 235.0391 1134355.9 2 235.0583 1705227 3 237.0543 4518818.5 10 245.059 757171.9 1 245.0794 3294585 7 247.0751 4220856 9 249.054 778361.6 1 253.049 656004.9 1 265.0852 2571141.5 5 316.1077 430144800 999 //