ACCESSION: MSBNK-Eawag-EA009710
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-014i-0920000000-5b2e4b165d17b68e5208
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  61.0103 CH5OSi+ 1 61.0104 -2.26
  77.0385 C6H5+ 2 77.0386 -0.47
  79.001 CH4FOSi+ 1 79.001 -0.58
  79.0543 C6H7+ 2 79.0542 0.67
  80.9966 CH3F2Si+ 1 80.9967 -0.61
  91.0542 C7H7+ 2 91.0542 -0.84
  95.049 CH6FN3O+ 2 95.0489 1.04
  99.0071 CH5F2OSi+ 1 99.0072 -0.95
  103.054 C3H6FN3+ 2 103.054 -0.16
  105.0447 C6H5N2+ 1 105.0447 -0.71
  105.0698 C8H9+ 2 105.0699 -0.83
  109.0444 C2H5F2N3+ 2 109.0446 -1.79
  125.0217 C6H6FSi+ 2 125.0217 -0.49
  128.062 C10H8+ 2 128.0621 -0.48
  131.0603 C8H7N2+ 1 131.0604 -0.42
  141.0165 CH5F2N3OSi+ 2 141.0164 0.31
  141.0698 C11H9+ 2 141.0699 -0.26
  149.0417 C8H9OSi+ 2 149.0417 -0.32
  151.0373 C8H8FSi+ 2 151.0374 -0.87
  152.062 C12H8+ 2 152.0621 -0.47
  153.0698 C7H8FN3+ 2 153.0697 0.54
  155.0855 C12H11+ 2 155.0855 -0.43
  157.0278 C7H7F2Si+ 1 157.028 -0.76
  165.0699 C13H9+ 2 165.0699 -0.16
  166.0776 C8H9FN3+ 2 166.0775 0.59
  167.0324 C8H8FOSi+ 2 167.0323 0.68
  169.0478 C3H9F2N3OSi+ 2 169.0477 0.55
  171.0435 C8H9F2Si+ 1 171.0436 -0.93
  178.0775 C9H9FN3+ 2 178.0775 0.21
  179.0854 C14H11+ 2 179.0855 -0.48
  181.0759 C12H9N2+ 1 181.076 -0.8
  181.1014 C14H13+ 2 181.1012 1.45
  183.0601 C8H7F2N3+ 2 183.0603 -0.79
  185.0759 C8H9F2N3+ 2 185.0759 0.19
  193.0759 C13H9N2+ 1 193.076 -0.7
  199.0374 C12H8FSi+ 2 199.0374 -0.01
  201.0736 C12H13OSi+ 2 201.073 2.94
  217.0283 C12H7F2Si+ 1 217.028 1.38
  217.0475 C15H9Si+ 2 217.0468 3.39
  219.0433 C12H9F2Si+ 1 219.0436 -1.28
  220.0696 C10H11FN3Si+ 2 220.0701 -2.17
  227.0685 C9H11F2N3Si+ 2 227.0685 0.3
  232.0513 C13H10F2Si+ 1 232.0514 -0.41
  235.0385 C15H8FSi+ 1 235.0374 4.59
  237.0537 C15H10FSi+ 2 237.053 2.86
  245.0593 C14H11F2Si+ 1 245.0593 0.12
  245.0788 C12H12FN3Si+ 1 245.0779 3.66
  247.0746 C14H13F2Si+ 1 247.0749 -1.09
  249.0538 C16H10FSi+ 2 249.053 2.93
  265.0854 C12H13F2N3Si+ 1 265.0841 4.82
  316.1074 C16H16F2N3Si+ 1 316.1076 -0.62
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  61.0103 13913.9 3
  77.0385 389970.5 103
  79.001 233836 62
  79.0543 19737.2 5
  80.9966 109636 29
  91.0542 126901.6 33
  95.049 29178.2 7
  99.0071 72520.5 19
  103.054 37427 9
  105.0447 86974.7 23
  105.0698 252742.5 67
  109.0444 33116 8
  125.0217 28628.5 7
  128.062 25286.9 6
  131.0603 24922.2 6
  141.0165 131444.2 34
  141.0698 127073.9 33
  149.0417 32340.4 8
  151.0373 295342 78
  152.062 171080.1 45
  153.0698 174220.3 46
  155.0855 26268.6 6
  157.0278 100198.1 26
  165.0699 3758830 999
  166.0776 873908 232
  167.0324 16881.6 4
  169.0478 2011152.3 534
  171.0435 336452 89
  178.0775 58183.8 15
  179.0854 129355.4 34
  181.0759 50874 13
  181.1014 35837.2 9
  183.0601 142955.9 37
  185.0759 720297.7 191
  193.0759 60139.9 15
  199.0374 49106.4 13
  201.0736 21041 5
  217.0283 12119.1 3
  217.0475 89991.3 23
  219.0433 440313.7 117
  220.0696 30448.7 8
  227.0685 167392.9 44
  232.0513 76531.9 20
  235.0385 36873.8 9
  237.0537 81009.5 21
  245.0593 32087.5 8
  245.0788 102838.1 27
  247.0746 1147776.5 305
  249.0538 29557.8 7
  265.0854 67975.6 18
  316.1074 270356.7 71
//