ACCESSION: EA009701
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; 35%; 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$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (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)}
  91.0541 1 C2H6FN3+ 91.054 0.69
  105.0701 1 C8H9+ 105.0699 1.84
  109.0441 1 C2H5F2N3+ 109.0446 -4.72
  125.0216 1 C6H6FSi+ 125.0217 -1.13
  141.0695 1 C6H8FN3+ 141.0697 -1.11
  151.0375 1 C8H8FSi+ 151.0374 0.59
  152.0626 1 C12H8+ 152.0621 3.47
  165.0699 1 C13H9+ 165.0699 0.2
  166.0486 1 C8H9FNSi+ 166.0483 2.11
  166.0777 1 C13H10+ 166.0777 -0.07
  169.048 1 C8H10FOSi+ 169.0479 0.56
  171.0439 1 C8H9F2Si+ 171.0436 1.58
  179.0853 1 C9H10FN3+ 179.0853 -0.37
  181.1016 1 C14H13+ 181.1012 2.45
  185.076 1 C8H9F2N3+ 185.0759 0.35
  199.0376 1 C12H8FSi+ 199.0374 0.9
  219.0432 1 C12H9F2Si+ 219.0436 -1.82
  220.0698 1 C10H11FN3Si+ 220.0701 -1.17
  227.0689 1 C14H12FSi+ 227.0687 1.01
  247.075 1 C14H13F2Si+ 247.0749 0.49
  265.0852 1 C12H13F2N3Si+ 265.0841 4.18
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  91.0541 72810.5 4
  105.0701 54486 3
  109.0441 90264.9 5
  125.0216 29226.2 1
  141.0695 24772.4 1
  151.0375 155759 8
  152.0626 46803.9 2
  165.0699 1317479.4 75
  166.0486 34620.7 1
  166.0777 279497.7 15
  169.048 6598030.6 376
  171.0439 92691.8 5
  179.0853 38438.5 2
  181.1016 35047.2 1
  185.076 44969.6 2
  199.0376 57081.6 3
  219.0432 96053.7 5
  220.0698 384900.8 21
  227.0689 78936.9 4
  247.075 17512285.7 999
  265.0852 136716.1 7
