ACCESSION: EA009711
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 60%; R=15000; [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 60 % (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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  53.0385 1 C4H5+ 53.0386 -2.2
  61.0103 1 CH5OSi+ 61.0104 -2.09
  63.006 1 CH4FSi+ 63.0061 -0.97
  64.9853 1 FH2OSi+ 64.9853 -1.32
  77.0386 1 C6H5+ 77.0386 -0.35
  79.0009 1 CH4FOSi+ 79.001 -0.71
  79.0542 1 C6H7+ 79.0542 -0.34
  80.9966 1 CH3F2Si+ 80.9967 -0.73
  91.0542 1 C7H7+ 91.0542 -0.73
  95.049 1 CH6FN3O+ 95.0489 1.04
  99.0072 1 CH5F2OSi+ 99.0072 0.16
  103.0542 1 C8H7+ 103.0542 -0.16
  105.0446 1 C6H5N2+ 105.0447 -0.81
  105.0698 1 C8H9+ 105.0699 -0.73
  109.0447 1 C2H5F2N3+ 109.0446 1.24
  115.0542 1 C9H7+ 115.0542 -0.67
  123.0056 1 CH3F2N3Si+ 123.0059 -2.45
  125.0217 1 C6H6FSi+ 125.0217 -0.41
  128.0622 1 C10H8+ 128.0621 1.24
  129.0697 1 C5H8FN3+ 129.0697 0.18
  131.0604 1 C8H7N2+ 131.0604 -0.04
  139.054 1 C6H6FN3+ 139.054 -0.48
  141.0165 1 CH5F2N3OSi+ 141.0164 0.59
  141.0697 1 C6H8FN3+ 141.0697 0.52
  143.012 1 C6H5F2Si+ 143.0123 -2.16
  149.0214 1 C3H5F2N3Si+ 149.0215 -0.55
  149.042 1 C8H9OSi+ 149.0417 1.56
  151.0373 1 C8H8FSi+ 151.0374 -0.41
  152.062 1 C12H8+ 152.0621 -0.34
  153.0698 1 C12H9+ 153.0699 -0.63
  155.0602 1 C10H7N2+ 155.0604 -1.26
  155.0856 1 C12H11+ 155.0855 0.6
  157.0279 1 C7H7F2Si+ 157.028 -0.51
  159.0268 1 C9H7OSi+ 159.0261 4.54
  159.0605 1 C11H8F+ 159.0605 0.09
  164.062 1 C13H8+ 164.0621 -0.07
  165.0699 1 C13H9+ 165.0699 -0.1
  166.0776 1 C8H9FN3+ 166.0775 0.53
  167.0322 1 C8H8FOSi+ 167.0323 -0.52
  168.0568 1 C7H7FN3O+ 168.0568 0.44
  169.0478 1 C3H9F2N3OSi+ 169.0477 0.38
  170.0518 1 C7H6F2N3+ 170.0524 -3.88
  171.0435 1 C8H9F2Si+ 171.0436 -0.52
  175.022 1 C10H3F2N+ 175.0228 -4.55
  175.0389 1 C7H9F2OSi+ 175.0385 2.03
  178.0777 1 C14H10+ 178.0777 0.1
  179.0855 1 C14H11+ 179.0855 -0.37
  181.076 1 C12H9N2+ 181.076 -0.03
  183.0603 1 C8H7F2N3+ 183.0603 0.25
  184.0685 1 C13H9F+ 184.0683 1.47
  185.076 1 C8H9F2N3+ 185.0759 0.4
  193.0763 1 C13H9N2+ 193.076 1.27
  199.0378 1 C12H8FSi+ 199.0374 2.25
  203.0667 1 C13H9F2+ 203.0667 0.13
  217.0271 1 C12H7F2Si+ 217.028 -4.01
  217.0478 1 C15H9Si+ 217.0468 4.36
  219.0434 1 C12H9F2Si+ 219.0436 -0.82
  227.0687 1 C14H12FSi+ 227.0687 -0.01
  231.0428 1 C13H9F2Si+ 231.0436 -3.59
  232.051 1 C13H10F2Si+ 232.0514 -1.83
  235.0386 1 C12H9F2OSi+ 235.0385 0.19
  237.054 1 C15H10FSi+ 237.053 4.09
  245.0587 1 C14H11F2Si+ 245.0593 -2.49
  245.0791 1 C12H12FN3Si+ 245.0779 4.96
  247.0749 1 C14H13F2Si+ 247.0749 0.08
  249.054 1 C16H10FSi+ 249.053 3.73
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  53.0385 40614.8 10
  61.0103 48280.4 12
  63.006 12236.3 3
  64.9853 46037.2 11
  77.0386 847549 213
  79.0009 221459.8 55
  79.0542 104043.5 26
  80.9966 72718.9 18
  91.0542 169448.7 42
  95.049 78016.9 19
  99.0072 42666.5 10
  103.0542 97034.8 24
  105.0446 223603.1 56
  105.0698 321827.3 81
  109.0447 151123 38
  115.0542 47814.1 12
  123.0056 11971.6 3
  125.0217 113142.5 28
  128.0622 46670.8 11
  129.0697 12478 3
  131.0604 12539.6 3
  139.054 19675 4
  141.0165 259816.6 65
  141.0697 136047.5 34
  143.012 18242.8 4
  149.0214 33381.4 8
  149.042 24633.4 6
  151.0373 299434.6 75
  152.062 235702.8 59
  153.0698 322034 81
  155.0602 27077.4 6
  155.0856 33914.4 8
  157.0279 259064.8 65
  159.0268 18801.5 4
  159.0605 40645.6 10
  164.062 34073.1 8
  165.0699 3961577.6 999
  166.0776 368040.4 92
  167.0322 65774.8 16
  168.0568 22655 5
  169.0478 497778.9 125
  170.0518 25490 6
  171.0435 285904.1 72
  175.022 18317.6 4
  175.0389 16540.4 4
  178.0777 102679.6 25
  179.0855 103474.3 26
  181.076 47129.6 11
  183.0603 260898 65
  184.0685 41019 10
  185.076 742005.9 187
  193.0763 16046 4
  199.0378 76107.1 19
  203.0667 15100.3 3
  217.0271 20406.5 5
  217.0478 144594.9 36
  219.0434 660315.9 166
  227.0687 124136.4 31
  231.0428 34030.6 8
  232.051 35232.2 8
  235.0386 42495.8 10
  237.054 103013.6 25
  245.0587 16139.4 4
  245.0791 55380.8 13
  247.0749 74673.8 18
  249.054 25745.8 6
