MassBank Record: UF401103



 Flusilazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF401103
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4011

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$EXACT_MASS: 315.1003 CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1 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 2/2/4319 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 25.585 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.107 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0fz0000000-23eee096c8ba17c6a267 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 91.0542 C7H7+ 2 91.0542 0.13 105.0699 C8H9+ 2 105.0699 0.6 109.0441 C2H5F2N3+ 1 109.0446 -4.92 127.0124 C4H4FN2Si+ 1 127.0122 1.38 141.0702 C11H9+ 2 141.0699 2.05 151.0374 C8H8FSi+ 2 151.0374 0.05 152.0622 C12H8+ 2 152.0621 1.21 157.0272 C7H7F2Si+ 1 157.028 -4.83 165.07 C13H9+ 2 165.0699 0.73 166.0482 C8H9FNSi+ 1 166.0483 -0.75 166.0778 C13H10+ 2 166.0777 0.61 169.048 C8H10FOSi+ 2 169.0479 0.38 171.0437 C8H9F2Si+ 1 171.0436 0.4 179.0856 C14H11+ 2 179.0855 0.46 183.0638 C9H12FOSi+ 2 183.0636 0.88 185.0763 C13H10F+ 2 185.0761 0.98 191.0437 C9H8FN2Si+ 1 191.0435 1 193.0593 C9H10FN2Si+ 1 193.0592 0.78 199.0374 C12H8FSi+ 2 199.0374 -0.11 219.0437 C12H9F2Si+ 1 219.0436 0.52 227.069 C14H12FSi+ 2 227.0687 1.22 247.0749 C14H13F2Si+ 1 247.0749 -0.19 265.0859 C14H15F2OSi+ 1 265.0855 1.72 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 91.0542 20891.2 1 105.0699 24942.4 2 109.0441 35645.6 2 127.0124 26717.6 2 141.0702 20077.3 1 151.0374 113699.3 9 152.0622 41547.9 3 157.0272 12742.5 1 165.07 1213306.4 99 166.0482 21393.7 1 166.0778 260490.2 21 169.048 3339232.5 274 171.0437 65483.6 5 179.0856 25077.4 2 183.0638 185838.5 15 185.0763 54415.8 4 191.0437 34586.5 2 193.0593 26243.1 2 199.0374 49869 4 219.0437 83668.2 6 227.069 64868.8 5 247.0749 12145169 999 265.0859 64115.8 5 //