ACCESSION: MSBNK-Eawag-EA009703
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-014i-0529000000-df5063029854eddf396d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  79.0008 CH4FOSi+ 1 79.001 -2.1
  91.0543 C7H7+ 2 91.0542 0.37
  105.0699 C8H9+ 2 105.0699 -0.16
  109.0451 C2H5F2N3+ 2 109.0446 4.26
  141.0166 C6H6FOSi+ 2 141.0166 -0.33
  149.0419 C8H9OSi+ 2 149.0417 1.09
  151.0375 C8H8FSi+ 2 151.0374 0.65
  165.0699 C13H9+ 2 165.0699 0.08
  166.0778 C13H10+ 2 166.0777 0.83
  169.0479 C8H10FOSi+ 2 169.0479 0.02
  171.0441 C8H9F2Si+ 1 171.0436 3.1
  183.0638 C9H12FOSi+ 2 183.0636 1.17
  185.0763 C13H10F+ 2 185.0761 1.05
  199.0367 C7H7F2N3Si+ 2 199.0372 -2.67
  219.0442 C12H9F2Si+ 1 219.0436 2.83
  220.0701 C10H11FN3Si+ 2 220.0701 0.01
  227.069 C14H12FSi+ 2 227.0687 1.45
  247.0747 C14H13F2Si+ 1 247.0749 -0.65
  316.1073 C16H16F2N3Si+ 1 316.1076 -0.84
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  79.0008 41923.4 4
  91.0543 136174.1 15
  105.0699 291920.7 32
  109.0451 23126.6 2
  141.0166 40957.9 4
  149.0419 33368.6 3
  151.0375 107664.6 12
  165.0699 609539.5 68
  166.0778 169269.5 19
  169.0479 3650891.2 412
  171.0441 38156.3 4
  183.0638 41390.7 4
  185.0763 64446.1 7
  199.0367 25910.4 2
  219.0442 68002.3 7
  220.0701 108655.1 12
  227.069 34520.9 3
  247.0747 2225997.8 251
  316.1073 8838094.7 999
//