ACCESSION: MSBNK-UFZ-UF401104
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 CID
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$SPLASH: splash10-0002-0490000000-6b565d465a1fac37a227
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  105.0699 C8H9+ 2 105.0699 0.38
  127.0121 C4H4FN2Si+ 1 127.0122 -1.08
  141.07 C11H9+ 2 141.0699 0.75
  151.0374 C8H8FSi+ 2 151.0374 0.25
  152.0622 C12H8+ 2 152.0621 1.01
  153.0698 C12H9+ 2 153.0699 -0.44
  165.0699 C13H9+ 2 165.0699 0.36
  166.0487 C8H9FNSi+ 1 166.0483 2.55
  166.0778 C13H10+ 2 166.0777 0.7
  169.0479 C8H10FOSi+ 2 169.0479 0.02
  171.0437 C8H9F2Si+ 1 171.0436 0.67
  179.0853 C9H10FN3+ 2 179.0853 -0.3
  183.0639 C9H12FOSi+ 2 183.0636 1.88
  185.0762 C13H10F+ 2 185.0761 0.48
  191.0436 C9H8FN2Si+ 1 191.0435 0.52
  193.0596 C9H10FN2Si+ 1 193.0592 1.96
  193.0762 C13H9N2+ 1 193.076 1.01
  199.0375 C12H8FSi+ 2 199.0374 0.81
  219.0438 C12H9F2Si+ 1 219.0436 0.87
  227.0691 C14H12FSi+ 2 227.0687 1.63
  232.0518 C13H10F2Si+ 1 232.0514 1.4
  245.0595 C14H11F2Si+ 1 245.0593 0.88
  247.0748 C14H13F2Si+ 1 247.0749 -0.56
  265.0856 C14H15F2OSi+ 1 265.0855 0.57
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  105.0699 19599.8 1
  127.0121 32933.2 2
  141.07 26248.3 1
  151.0374 144966.7 10
  152.0622 49724.4 3
  153.0698 21946.3 1
  165.0699 1525658.6 115
  166.0487 20727.4 1
  166.0778 335542 25
  169.0479 3747419 282
  171.0437 74256.1 5
  179.0853 32779.2 2
  183.0639 202467.1 15
  185.0762 69101 5
  191.0436 23618.9 1
  193.0596 21254.9 1
  193.0762 14578.2 1
  199.0375 48938.3 3
  219.0438 116116.6 8
  227.0691 92307.4 6
  232.0518 15455.6 1
  245.0595 13807.8 1
  247.0748 13236722 999
  265.0856 77161.9 5
//