ACCESSION: MSBNK-Eawag-EA009714
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 30000
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: splash10-0002-0490000000-5bdaad1984c34ceca424
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
91.0542 C7H7+ 2 91.0542 -0.84
105.0698 C8H9+ 2 105.0699 -0.83
141.0697 C6H8FN3+ 2 141.0697 -0.12
151.0373 C8H8FSi+ 2 151.0374 -0.61
152.062 C12H8+ 2 152.0621 -0.08
153.0699 C12H9+ 2 153.0699 0.22
165.0698 C13H9+ 2 165.0699 -0.53
166.0482 C8H9FNSi+ 1 166.0483 -0.42
166.0776 C8H9FN3+ 2 166.0775 0.53
169.0479 C8H10FOSi+ 2 169.0479 -0.33
171.0435 C8H9F2Si+ 1 171.0436 -0.93
179.0856 C14H11+ 2 179.0855 0.13
181.1006 C14H13+ 2 181.1012 -3.07
185.0761 C13H10F+ 2 185.0761 -0.19
199.037 C7H7F2N3Si+ 2 199.0372 -0.66
201.0738 C12H13OSi+ 1 201.073 4.09
217.0477 C15H9Si+ 1 217.0468 4.22
219.0434 C12H9F2Si+ 1 219.0436 -0.77
220.0698 C10H11FN3Si+ 2 220.0701 -1.22
227.0684 C9H11F2N3Si+ 2 227.0685 -0.45
247.0748 C14H13F2Si+ 1 247.0749 -0.61
265.085 C12H13F2N3Si+ 1 265.0841 3.2
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
91.0542 26885.9 2
105.0698 27500.7 2
141.0697 14839.7 1
151.0373 85447.7 9
152.062 24038 2
153.0699 16463.2 1
165.0698 809107.6 87
166.0482 18238.1 1
166.0776 139327.6 15
169.0479 3476993.8 377
171.0435 35566 3
179.0856 18353.1 1
181.1006 9494.5 1
185.0761 32400.9 3
199.037 18627.2 2
201.0738 39603.7 4
217.0477 15819.4 1
219.0434 62608.1 6
220.0698 193735.4 21
227.0684 44110.4 4
247.0748 9191588.6 999
265.085 70441.1 7
//
