ACCESSION: MSBNK-UFZ-UF401101
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-014i-0910000000-edfedfade39c4a6cbf06
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0398 C2H4N3+ 1 70.04 -2.17
  79.0009 CH4FOSi+ 1 79.001 -0.77
  79.0542 C6H7+ 2 79.0542 -0.11
  80.9966 CH3F2Si+ 1 80.9967 -0.72
  91.0542 C7H7+ 2 91.0542 -0.79
  95.0491 C6H7O+ 2 95.0491 -0.55
  105.0446 C6H5N2+ 1 105.0447 -1.09
  105.0698 C8H9+ 2 105.0699 -0.92
  109.0446 C2H5F2N3+ 2 109.0446 0.19
  125.0216 C6H6FSi+ 2 125.0217 -0.73
  127.0123 C4H4FN2Si+ 1 127.0122 0.24
  129.07 C10H9+ 2 129.0699 0.98
  131.0598 C8H7N2+ 1 131.0604 -4.16
  141.0166 C6H6FOSi+ 2 141.0166 -0.16
  141.0699 C11H9+ 2 141.0699 -0.11
  143.0122 C6H5F2Si+ 1 143.0123 -0.46
  149.0219 C8H6FSi+ 2 149.0217 1.35
  151.0373 C8H8FSi+ 2 151.0374 -0.56
  153.0699 C12H9+ 2 153.0699 -0.14
  155.0605 C10H7N2+ 1 155.0604 0.5
  157.0279 C7H7F2Si+ 1 157.028 -0.27
  159.0071 C6H5F2OSi+ 1 159.0072 -1.05
  164.0626 C13H8+ 2 164.0621 3.28
  165.0698 C13H9+ 2 165.0699 -0.56
  166.0776 C8H9FN3+ 2 166.0775 0.53
  171.0436 C8H9F2Si+ 1 171.0436 -0.13
  175.022 C10H3F2N+ 1 175.0228 -4.46
  179.0854 C9H10FN3+ 2 179.0853 0.38
  181.0758 C12H9N2+ 1 181.076 -1.34
  193.0762 C13H9N2+ 1 193.076 0.94
  199.0376 C12H8FSi+ 2 199.0374 1.35
  217.0479 C12H10FOSi+ 2 217.0479 -0.21
  219.0435 C12H9F2Si+ 1 219.0436 -0.45
  225.0531 C14H10FSi+ 2 225.053 0.52
  227.0687 C14H12FSi+ 2 227.0687 0.08
  231.0433 C13H9F2Si+ 1 231.0436 -1.35
  232.0511 C13H10F2Si+ 1 232.0514 -1.42
  245.0592 C14H11F2Si+ 1 245.0593 -0.12
  245.0793 C14H14FOSi+ 2 245.0792 0.14
  247.0748 C14H13F2Si+ 1 247.0749 -0.44
  265.0857 C14H15F2OSi+ 1 265.0855 1.03
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  70.0398 215334.8 31
  79.0009 342687 49
  79.0542 97755.9 14
  80.9966 192801.1 28
  91.0542 208372.7 30
  95.0491 109189.6 15
  105.0446 418973.3 61
  105.0698 489244.7 71
  109.0446 166512.9 24
  125.0216 206791.4 30
  127.0123 176948.2 25
  129.07 23099.4 3
  131.0598 48734 7
  141.0166 340956.2 49
  141.0699 234768 34
  143.0122 59396.2 8
  149.0219 36159 5
  151.0373 537780.4 78
  153.0699 424155.9 61
  155.0605 33275 4
  157.0279 444727.9 64
  159.0071 33258.7 4
  164.0626 57656.2 8
  165.0698 6851366.5 999
  166.0776 924478.6 134
  169.0478 1049896.625 153
  171.0436 506781.2 73
  175.022 34893.4 5
  179.0854 202722.4 29
  181.0758 84334.4 12
  193.0762 41382.9 6
  199.0376 120804.7 17
  217.0479 165308.2 24
  219.0435 1157715.5 168
  225.0531 24413.6 3
  227.0687 322340.9 47
  231.0433 59073.4 8
  232.0511 77832.4 11
  245.0592 47763.6 6
  245.0793 158544.6 23
  247.0748 347004.9 50
  265.0857 20663.6 3
//