ACCESSION: MSBNK-Eawag-EA009707
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-014i-2900000000-103686e32036e4f84a18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0385 C4H5+ 1 53.0386 -1.44
  61.0104 CH5OSi+ 1 61.0104 -0.45
  64.9853 FH2OSi+ 1 64.9853 -1.32
  65.0386 C5H5+ 2 65.0386 0.05
  77.0386 C6H5+ 2 77.0386 0.3
  79.001 CH4FOSi+ 1 79.001 0.43
  79.0543 C6H7+ 2 79.0542 1.05
  80.997 CH3F2Si+ 1 80.9967 4.57
  83.0292 C5H4F+ 2 83.0292 0.54
  91.0543 C7H7+ 2 91.0542 0.48
  95.0493 C6H7O+ 2 95.0491 1.56
  99.007 CH5F2OSi+ 1 99.0072 -2.06
  103.0542 C8H7+ 2 103.0542 -0.36
  105.0447 C6H5N2+ 1 105.0447 -0.42
  105.0699 C8H9+ 2 105.0699 -0.25
  109.0448 C2H5F2N3+ 2 109.0446 2.25
  115.0543 C9H7+ 2 115.0542 0.64
  123.006 C6H4FSi+ 2 123.0061 -0.66
  125.0217 C6H6FSi+ 2 125.0217 -0.57
  128.062 C10H8+ 2 128.0621 -0.48
  139.0543 C11H7+ 2 139.0542 0.67
  141.0167 C6H6FOSi+ 2 141.0166 0.6
  141.0698 C11H9+ 2 141.0699 -0.54
  149.0217 C8H6FSi+ 2 149.0217 -0.41
  151.038 C8H8FSi+ 1 151.0374 4.43
  151.0543 C12H7+ 2 151.0542 0.82
  152.0621 C12H8+ 2 152.0621 0.32
  153.0698 C12H9+ 2 153.0699 -0.37
  155.0603 C10H7N2+ 1 155.0604 -0.55
  157.0278 C7H7F2Si+ 1 157.028 -0.83
  159.0609 C11H8F+ 2 159.0605 2.67
  164.0621 C13H8+ 2 164.0621 0.54
  165.07 C13H9+ 2 165.0699 0.69
  167.0324 C8H8FOSi+ 2 167.0323 0.74
  168.0569 C7H7FN3O+ 2 168.0568 0.56
  169.048 C8H10FOSi+ 2 169.0479 0.14
  169.0647 C7H8FN3O+ 2 169.0646 0.35
  170.0526 C7H6F2N3+ 2 170.0524 1
  171.044 C8H9F2Si+ 1 171.0436 2.05
  175.0201 C7H5N3OSi+ 1 175.0196 2.57
  178.0779 C14H10+ 2 178.0777 0.94
  179.0601 C12H7N2+ 1 179.0604 -1.42
  179.0851 C9H10FN3+ 2 179.0853 -1.16
  183.0605 C13H8F+ 2 183.0605 0.08
  184.0683 C13H9F+ 2 184.0683 0.33
  185.0229 C8H7F2OSi+ 1 185.0229 0.03
  185.076 C8H9F2N3+ 2 185.0759 0.3
  217.0278 C12H7F2Si+ 1 217.028 -0.87
  217.0474 C15H9Si+ 2 217.0468 2.75
  219.0434 C12H9F2Si+ 1 219.0436 -1.05
  235.0386 C12H9F2OSi+ 1 235.0385 0.45
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  53.0385 32059.2 9
  61.0104 53569.7 16
  64.9853 72724 22
  65.0386 99669.8 30
  77.0386 892740.7 277
  79.001 132831.4 41
  79.0543 212040.5 65
  80.997 27461.5 8
  83.0292 33893.1 10
  91.0543 830540 258
  95.0493 86739.3 26
  99.007 30202.8 9
  103.0542 191111.5 59
  105.0447 259275.8 80
  105.0699 244173.3 75
  109.0448 1007233.4 312
  115.0543 238541.6 74
  123.006 216613.4 67
  125.0217 120358.6 37
  128.062 51155.7 15
  139.0543 172713.6 53
  141.0167 139624.9 43
  141.0698 45551.3 14
  149.0217 79813.6 24
  151.038 57833.9 17
  151.0543 188566.8 58
  152.0621 812316.9 252
  153.0698 151203.3 46
  155.0603 78037.5 24
  157.0278 106558.9 33
  159.0609 105842.7 32
  164.0621 310391.7 96
  165.07 3214797.5 999
  167.0324 192355.8 59
  168.0569 101587.8 31
  169.048 100014.1 31
  169.0647 40400 12
  170.0526 254218.1 78
  171.044 21895.7 6
  175.0201 23233 7
  178.0779 159370.4 49
  179.0601 77243.7 24
  179.0851 35780.1 11
  183.0605 851920 264
  184.0683 116631.5 36
  185.0229 34191.5 10
  185.076 170322.4 52
  217.0278 47133.5 14
  217.0474 80360.1 24
  219.0434 254116.8 78
  235.0386 192886.6 59
//