ACCESSION: EA009704
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 45%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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 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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  61.0103 1 CH5OSi+ 61.0104 -1.27
  64.9856 1 FH2OSi+ 64.9853 3.91
  77.0385 1 C6H5+ 77.0386 -0.6
  79.0009 1 CH4FOSi+ 79.001 -0.71
  79.0546 1 C6H7+ 79.0542 4.34
  80.9967 1 CH3F2Si+ 80.9967 0.75
  91.0541 1 C2H6FN3+ 91.054 0.69
  95.0488 1 CH6FN3O+ 95.0489 -1.07
  99.007 1 CH5F2OSi+ 99.0072 -1.86
  103.054 1 C3H6FN3+ 103.054 -0.16
  105.0447 1 C6H5N2+ 105.0447 0.24
  105.0697 1 C3H8FN3+ 105.0697 0.7
  109.0449 1 C2H5F2N3+ 109.0446 2.61
  115.0537 1 C4H6FN3+ 115.054 -2.67
  125.0223 1 C6H6FSi+ 125.0217 4.87
  128.0617 1 C5H7FN3+ 128.0619 -0.87
  141.0166 1 C6H6FOSi+ 141.0166 -0.11
  141.0698 1 C11H9+ 141.0699 -0.61
  151.0373 1 C8H8FSi+ 151.0374 -0.54
  152.0619 1 C7H7FN3+ 152.0619 0.58
  153.0698 1 C12H9+ 153.0699 -0.44
  155.0851 1 C7H10FN3+ 155.0853 -1.14
  157.0276 1 C7H7F2Si+ 157.028 -2.16
  165.0699 1 C13H9+ 165.0699 0.14
  166.0776 1 C13H10+ 166.0777 -0.37
  167.0327 1 C8H8FOSi+ 167.0323 2.54
  169.0478 1 C3H9F2N3OSi+ 169.0477 0.44
  171.0435 1 C8H9F2Si+ 171.0436 -0.88
  178.0778 1 C14H10+ 178.0777 0.33
  179.0856 1 C14H11+ 179.0855 0.58
  181.0763 1 C12H9N2+ 181.076 1.52
  181.1019 1 C14H13+ 181.1012 4.05
  183.0606 1 C13H8F+ 183.0605 0.74
  185.0761 1 C13H10F+ 185.0761 -0.24
  193.0756 1 C13H9N2+ 193.076 -2.25
  199.0368 1 C7H7F2N3Si+ 199.0372 -2.07
  217.048 1 C12H10FOSi+ 217.0479 0.16
  219.0433 1 C12H9F2Si+ 219.0436 -1.46
  220.0696 1 C10H11FN3Si+ 220.0701 -2.13
  227.0686 1 C14H12FSi+ 227.0687 -0.27
  231.0436 1 C13H9F2Si+ 231.0436 -0.13
  232.0515 1 C13H10F2Si+ 232.0514 0.32
  237.054 1 C15H10FSi+ 237.053 4.13
  245.0786 1 C12H12FN3Si+ 245.0779 2.76
  247.0745 1 C14H13F2Si+ 247.0749 -1.58
  265.0852 1 C12H13F2N3Si+ 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
