ACCESSION: MSBNK-Eawag-EA009704
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-014i-0910000000-f2274dc3b6feafc0a19e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0103 CH5OSi+ 1 61.0104 -1.27
  64.9856 FH2OSi+ 1 64.9853 3.91
  77.0385 C6H5+ 2 77.0386 -0.6
  79.0009 CH4FOSi+ 1 79.001 -0.71
  79.0546 C6H7+ 1 79.0542 4.34
  80.9967 CH3F2Si+ 1 80.9967 0.75
  91.0541 C2H6FN3+ 2 91.054 0.69
  95.0488 CH6FN3O+ 2 95.0489 -1.07
  99.007 CH5F2OSi+ 1 99.0072 -1.86
  103.054 C3H6FN3+ 2 103.054 -0.16
  105.0447 C6H5N2+ 1 105.0447 0.24
  105.0697 C3H8FN3+ 2 105.0697 0.7
  109.0449 C2H5F2N3+ 2 109.0446 2.61
  115.0537 C4H6FN3+ 2 115.054 -2.67
  125.0223 C6H6FSi+ 1 125.0217 4.87
  128.0617 C5H7FN3+ 2 128.0619 -0.87
  141.0166 C6H6FOSi+ 2 141.0166 -0.11
  141.0698 C11H9+ 2 141.0699 -0.61
  151.0373 C8H8FSi+ 2 151.0374 -0.54
  152.0619 C7H7FN3+ 2 152.0619 0.58
  153.0698 C12H9+ 2 153.0699 -0.44
  155.0851 C7H10FN3+ 2 155.0853 -1.14
  157.0276 C7H7F2Si+ 1 157.028 -2.16
  165.0699 C13H9+ 2 165.0699 0.14
  166.0776 C13H10+ 2 166.0777 -0.37
  167.0327 C8H8FOSi+ 2 167.0323 2.54
  169.0478 C3H9F2N3OSi+ 2 169.0477 0.44
  171.0435 C8H9F2Si+ 1 171.0436 -0.88
  178.0778 C14H10+ 2 178.0777 0.33
  179.0856 C14H11+ 2 179.0855 0.58
  181.0763 C12H9N2+ 1 181.076 1.52
  181.1019 C14H13+ 1 181.1012 4.05
  183.0606 C13H8F+ 2 183.0605 0.74
  185.0761 C13H10F+ 2 185.0761 -0.24
  193.0756 C13H9N2+ 1 193.076 -2.25
  199.0368 C7H7F2N3Si+ 2 199.0372 -2.07
  217.048 C12H10FOSi+ 2 217.0479 0.16
  219.0433 C12H9F2Si+ 1 219.0436 -1.46
  220.0696 C10H11FN3Si+ 2 220.0701 -2.13
  227.0686 C14H12FSi+ 2 227.0687 -0.27
  231.0436 C13H9F2Si+ 1 231.0436 -0.13
  232.0515 C13H10F2Si+ 1 232.0514 0.32
  237.054 C15H10FSi+ 2 237.053 4.13
  245.0786 C12H12FN3Si+ 1 245.0779 2.76
  247.0745 C14H13F2Si+ 1 247.0749 -1.58
  265.0852 C12H13F2N3Si+ 1 265.0841 4.03
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  61.0103 46186.3 9
  64.9856 22325.8 4
  77.0385 465142.6 92
  79.0009 328182.6 65
  79.0546 47103.6 9
  80.9967 121302.1 24
  91.0541 145822 29
  95.0488 40081 8
  99.007 81974.4 16
  103.054 49408.4 9
  105.0447 133047.9 26
  105.0697 364890.7 72
  109.0449 46767 9
  115.0537 35369.6 7
  125.0223 53458.1 10
  128.0617 37136.5 7
  141.0166 235572.4 47
  141.0698 211141.8 42
  151.0373 411253.8 82
  152.0619 232776.3 46
  153.0698 237821.4 47
  155.0851 42686.2 8
  157.0276 149778.1 29
  165.0699 4997448.9 999
  166.0776 1254933 250
  167.0327 53888.5 10
  169.0478 2575997.7 514
  171.0435 432905.2 86
  178.0778 71111.4 14
  179.0856 156903.8 31
  181.0763 64047.4 12
  181.1019 63872.4 12
  183.0606 196931.6 39
  185.0761 875903.2 175
  193.0756 89414.8 17
  199.0368 80959 16
  217.048 151193.2 30
  219.0433 515271 103
  220.0696 50177.6 10
  227.0686 275747.7 55
  231.0436 51595.7 10
  232.0515 112110 22
  237.054 103356.4 20
  245.0786 167295.9 33
  247.0745 1397210.4 279
  265.0852 86183.4 17
//