ACCESSION: MSBNK-UFZ-UF401102
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4011

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$EXACT_MASS: 315.1003
CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
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$LINK: CHEBI 81922
CH$LINK: KEGG C18733
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 25.585 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 316.107
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-014i-1900000000-9b251412d01db4c3c840
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -1.62
  79.001 CH4FOSi+ 1 79.001 -0.38
  79.0542 C6H7+ 2 79.0542 -0.49
  80.9966 CH3F2Si+ 1 80.9967 -0.34
  91.0542 C7H7+ 2 91.0542 -0.37
  95.0491 C6H7O+ 2 95.0491 -0.79
  105.0447 C6H5N2+ 1 105.0447 -0.43
  105.0698 C8H9+ 2 105.0699 -0.49
  109.0447 C2H5F2N3+ 2 109.0446 1.24
  125.0217 C6H6FSi+ 2 125.0217 0.07
  127.0123 C4H4FN2Si+ 1 127.0122 0.36
  129.0701 C10H9+ 2 129.0699 1.45
  131.0601 C8H7N2+ 1 131.0604 -1.95
  141.0167 C6H6FOSi+ 2 141.0166 0.49
  141.07 C11H9+ 2 141.0699 0.54
  143.0126 C6H5F2Si+ 1 143.0123 2.32
  149.0219 C8H6FSi+ 2 149.0217 1.25
  151.0374 C8H8FSi+ 2 151.0374 0.35
  152.0621 C12H8+ 2 152.0621 0.21
  153.0699 C12H9+ 2 153.0699 0.36
  155.0606 C10H7N2+ 1 155.0604 1.39
  157.028 C7H7F2Si+ 1 157.028 0.32
  159.0074 C6H5F2OSi+ 1 159.0072 1.25
  164.0622 C13H8+ 2 164.0621 0.76
  165.0699 C13H9+ 2 165.0699 0.18
  166.0775 C8H9FN3+ 2 166.0775 -0.21
  169.048 C8H10FOSi+ 2 169.0479 0.47
  171.0442 C8H9F2Si+ 1 171.0436 3.17
  175.0224 C10H3F2N+ 1 175.0228 -2.28
  179.0856 C14H11+ 2 179.0855 0.46
  181.0759 C12H9N2+ 1 181.076 -0.92
  185.0761 C13H10F+ 2 185.0761 0.23
  199.0379 C12H8FSi+ 2 199.0374 2.58
  217.0284 C12H7F2Si+ 1 217.028 1.89
  217.0482 C12H10FOSi+ 2 217.0479 1.2
  219.0437 C12H9F2Si+ 1 219.0436 0.24
  225.0533 C14H10FSi+ 2 225.053 1.13
  227.0687 C14H12FSi+ 2 227.0687 -0.05
  231.0438 C13H9F2Si+ 1 231.0436 1.03
  232.0513 C13H10F2Si+ 1 232.0514 -0.44
  245.0793 C14H14FOSi+ 2 245.0792 0.2
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  70.0399 103944.8 27
  79.001 147625.5 39
  79.0542 169233.8 44
  80.9966 66629.2 17
  91.0542 669570.6 177
  95.0491 95486.8 25
  105.0447 345235.2 91
  105.0698 370061 98
  109.0447 744239.6 197
  125.0217 245596 65
  127.0123 179772.1 47
  129.0701 18770.6 4
  131.0601 13557.6 3
  141.0167 231132.6 61
  141.07 71322.7 18
  143.0126 27901.9 7
  149.0219 85821.2 22
  151.0374 152472.9 40
  152.0621 720195.9 191
  153.0699 274534.7 72
  155.0606 67851.1 18
  157.028 275638.1 73
  159.0074 12351.6 3
  164.0622 292180.2 77
  165.0699 3758752.8 999
  166.0775 61244.8 16
  167.0324 196983.8438 52
  169.048 207843 55
  171.0442 38601.2 10
  175.0224 24710.6 6
  179.0856 73249.4 19
  181.0759 28519.6 7
  185.0761 345862.2 91
  199.0379 95695.2 25
  217.0284 52622 13
  217.0482 112451.5 29
  219.0437 568005.6 150
  225.0533 11300 3
  227.0687 36498 9
  231.0438 25108.1 6
  232.0513 9952.4 2
  245.0793 12171.5 3
//