ACCESSION: MSBNK-CASMI_2016-SM838502
RECORD_TITLE: Flusilazole; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8385
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$EXACT_MASS: 315.10033
CH$SMILES: C[Si](Cn1cncn1)(c1ccc(F)cc1)c1ccc(F)cc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.149 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 316.1072
MS$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 2.3.1
PK$SPLASH: splash10-014i-1609000000-da4e6e3286e88abb3117
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.69
61.0106 CH5OSi+ 1 61.0104 2.27
77.0386 C6H5+ 2 77.0386 0.22
79.001 CH4FOSi+ 1 79.001 -0.14
79.0543 C6H7+ 2 79.0542 0.43
81.0335 C5H5O+ 2 81.0335 -0.28
91.0542 C7H7+ 2 91.0542 -0.09
94.0413 C6H6O+ 2 94.0413 -0.29
95.0491 C6H7O+ 2 95.0491 -0.12
103.0542 C8H7+ 2 103.0542 -0.25
105.0447 C6H5N2+ 1 105.0447 0.03
105.0699 C8H9+ 2 105.0699 -0.1
109.0315 CH3F2N4+ 1 109.032 -4.68
109.0447 C7H6F+ 2 109.0448 -0.58
115.0542 C9H7+ 2 115.0542 -0.19
128.0622 C10H8+ 2 128.0621 1.12
129.0697 C5H8FN3+ 2 129.0697 0.06
139.0541 C11H7+ 2 139.0542 -0.61
141.0167 C6H6FOSi+ 2 141.0166 0.22
141.0698 C11H9+ 2 141.0699 -0.7
151.0373 C8H8FSi+ 2 151.0374 -0.33
152.0621 C12H8+ 2 152.0621 0.1
153.0698 C12H9+ 2 153.0699 -0.27
155.0855 C12H11+ 2 155.0855 -0.02
159.0605 C11H8F+ 2 159.0605 0.01
164.0619 C8H7FN3+ 2 164.0619 0.55
165.0699 C13H9+ 2 165.0699 0.19
166.0777 C13H10+ 2 166.0777 -0.07
167.0324 C8H8FOSi+ 2 167.0323 0.92
168.0571 C12H8O+ 2 168.057 0.76
169.028 C8H7F2Si+ 1 169.028 0.3
169.0479 C8H10FOSi+ 2 169.0479 -0.31
171.0436 C8H9F2Si+ 1 171.0436 -0.28
171.0804 C12H11O+ 2 171.0804 -0.53
175.0221 C10H3F2N+ 1 175.0228 -3.89
178.0776 C14H10+ 2 178.0777 -0.34
179.0855 C14H11+ 2 179.0855 -0.23
181.0757 C12H9N2+ 1 181.076 -1.76
181.1011 C14H13+ 2 181.1012 -0.19
183.0605 C13H8F+ 2 183.0605 0.05
183.0799 C11H9N3+ 1 183.0791 4.65
184.0684 C13H9F+ 2 184.0683 0.4
185.0761 C13H10F+ 2 185.0761 0.01
188.0648 C6H11FN3OSi+ 2 188.065 -1.02
189.0376 C11H5F2N+ 1 189.0385 -4.79
193.0759 C13H9N2+ 1 193.076 -0.4
199.0384 C9H9F2OSi+ 1 199.0385 -0.46
205.0691 C12H9F2N+ 1 205.0698 -2.98
217.048 C12H10FOSi+ 2 217.0479 0.15
219.0435 C12H9F2Si+ 1 219.0436 -0.72
220.0698 C10H11FN3Si+ 2 220.0701 -1.16
227.0685 C9H11F2N3Si+ 2 227.0685 0.07
231.044 C13H9F2Si+ 1 231.0436 1.51
232.051 C13H10F2Si+ 1 232.0514 -1.69
233.0596 C13H11F2Si+ 1 233.0593 1.48
235.0391 C12H9F2OSi+ 1 235.0385 2.66
235.0583 C15H11OSi+ 2 235.0574 3.89
237.0543 C12H11F2OSi+ 1 237.0542 0.43
245.059 C14H11F2Si+ 1 245.0593 -1.06
245.0794 C14H14FOSi+ 2 245.0792 0.57
247.0751 C14H13F2Si+ 1 247.0749 0.73
249.054 C16H10FSi+ 2 249.053 4.04
253.049 C15H10FOSi+ 2 253.0479 4.16
265.0852 C12H13F2N3Si+ 1 265.0841 4.19
316.1077 C16H16F2N3Si+ 1 316.1076 0.4
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0388 3918596.8 9
61.0106 2099829.2 4
77.0386 14175326 32
79.001 2321392.8 5
79.0543 5313500 12
81.0335 806997.4 1
91.0542 11665068 27
94.0413 1777474.8 4
95.0491 17414358 40
103.0542 3202449 7
105.0447 6426512.5 14
105.0699 11802979 27
109.0315 2382309.5 5
109.0447 4248805 9
115.0542 2890774 6
128.0622 1665976.8 3
129.0697 617785.8 1
139.0541 658094.9 1
141.0167 1172342 2
141.0698 5562485.5 12
151.0373 1863545.6 4
152.0621 8715924 20
153.0698 11527930 26
155.0855 1150586 2
159.0605 856909.4 1
164.0619 2624020.5 6
165.0699 168059232 390
166.0777 20652620 47
167.0324 1784047.2 4
168.0571 715087.6 1
169.028 1078381 2
169.0479 9338276 21
171.0436 10439287 24
171.0804 721819.5 1
175.0221 2966199.8 6
178.0776 4243778 9
179.0855 4304613 9
181.0757 1103262.6 2
181.1011 769170.9 1
183.0605 7078201.5 16
183.0799 466404.3 1
184.0684 566016.1 1
185.0761 22565396 52
188.0648 920923 2
189.0376 888408.4 2
193.0759 674222.3 1
199.0384 1038557 2
205.0691 678556.7 1
217.048 4056253.8 9
219.0435 1702318 3
220.0698 1593802.8 3
227.0685 3873108.2 8
231.044 989867.7 2
232.051 1296837.6 3
233.0596 630642 1
235.0391 1134355.9 2
235.0583 1705227 3
237.0543 4518818.5 10
245.059 757171.9 1
245.0794 3294585 7
247.0751 4220856 9
249.054 778361.6 1
253.049 656004.9 1
265.0852 2571141.5 5
316.1077 430144800 999
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