MassBank Record: EA009709



 Flusilazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EA009709
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 97

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$EXACT_MASS: 315.0998 CH$SMILES: n1(cncn1)C[Si](c1ccc(F)cc1)(C)c1ccc(cc1)F 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$LINK: PUBCHEM CID:73675 CH$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$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.4 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.1073 MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-014i-0529000000-3bbbaf24136b844bab3b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 77.0386 C6H5+ 2 77.0386 -0.09 79.0008 CH4FOSi+ 1 79.001 -2.1 91.0541 C2H6FN3+ 2 91.054 1.02 105.0698 C3H8FN3+ 2 105.0697 0.79 109.0441 C2H5F2N3+ 1 109.0446 -5 141.0695 C6H8FN3+ 2 141.0697 -1.4 149.0414 C3H8FN3OSi+ 2 149.0415 -1.06 151.0372 C8H8FSi+ 2 151.0374 -0.94 153.07 C12H9+ 2 153.0699 0.54 165.0697 C8H8FN3+ 2 165.0697 0.26 166.0776 C8H9FN3+ 2 166.0775 0.47 169.0479 C8H10FOSi+ 2 169.0479 -0.57 171.0436 C8H9F2Si+ 1 171.0436 0.18 181.1016 C14H13+ 2 181.1012 2.45 183.0639 C9H12FOSi+ 2 183.0636 1.71 185.0759 C8H9F2N3+ 2 185.0759 0.08 201.0738 C12H13OSi+ 2 201.073 3.84 219.0436 C12H9F2Si+ 1 219.0436 -0.23 220.0699 C10H11FN3Si+ 2 220.0701 -0.86 227.0686 C9H11F2N3Si+ 2 227.0685 0.39 245.0786 C12H12FN3Si+ 1 245.0779 2.72 247.0746 C14H13F2Si+ 1 247.0749 -1.29 265.0852 C12H13F2N3Si+ 1 265.0841 4.07 316.1074 C16H16F2N3Si+ 1 316.1076 -0.56 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 77.0386 14861.7 1 79.0008 37024.6 4 91.0541 126936 16 105.0698 247326.1 31 109.0441 17040.1 2 141.0695 24880.9 3 149.0414 46353.3 5 151.0372 107384.2 13 153.07 33077.7 4 165.0697 457005.6 57 166.0776 142429.6 18 169.0479 3262501.7 412 171.0436 41686.2 5 181.1016 16211.8 2 183.0639 41605.3 5 185.0759 63979.8 8 201.0738 38296.2 4 219.0436 68759.9 8 220.0699 100698.4 12 227.0686 27896.5 3 245.0786 25407.6 3 247.0746 2049547.8 259 265.0852 140988.6 17 316.1074 7894263.8 999 //