ACCESSION: MSBNK-Eawag-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$LINK: CHEMSPIDER 66326
CH$LINK: COMPTOX DTXSID3024235

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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
//