ACCESSION: MSBNK-Eawag-EA009701
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 35%; 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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0002-0490000000-39d80056f5db16499038
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0541 C2H6FN3+ 2 91.054 0.69
105.0701 C8H9+ 2 105.0699 1.84
109.0441 C2H5F2N3+ 1 109.0446 -4.72
125.0216 C6H6FSi+ 2 125.0217 -1.13
141.0695 C6H8FN3+ 2 141.0697 -1.11
151.0375 C8H8FSi+ 2 151.0374 0.59
152.0626 C12H8+ 2 152.0621 3.47
165.0699 C13H9+ 2 165.0699 0.2
166.0486 C8H9FNSi+ 1 166.0483 2.11
166.0777 C13H10+ 2 166.0777 -0.07
169.048 C8H10FOSi+ 2 169.0479 0.56
171.0439 C8H9F2Si+ 1 171.0436 1.58
179.0853 C9H10FN3+ 2 179.0853 -0.37
181.1016 C14H13+ 2 181.1012 2.45
185.076 C8H9F2N3+ 2 185.0759 0.35
199.0376 C12H8FSi+ 2 199.0374 0.9
219.0432 C12H9F2Si+ 1 219.0436 -1.82
220.0698 C10H11FN3Si+ 2 220.0701 -1.17
227.0689 C14H12FSi+ 2 227.0687 1.01
247.075 C14H13F2Si+ 1 247.0749 0.49
265.0852 C12H13F2N3Si+ 1 265.0841 4.18
PK$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
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