ACCESSION: MSBNK-Eawag-EA009711
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: splash10-014i-1910000000-06f090edc3dc944e0275
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -2.2
61.0103 CH5OSi+ 1 61.0104 -2.09
63.006 CH4FSi+ 1 63.0061 -0.97
64.9853 FH2OSi+ 1 64.9853 -1.32
77.0386 C6H5+ 2 77.0386 -0.35
79.0009 CH4FOSi+ 1 79.001 -0.71
79.0542 C6H7+ 2 79.0542 -0.34
80.9966 CH3F2Si+ 1 80.9967 -0.73
91.0542 C7H7+ 2 91.0542 -0.73
95.049 CH6FN3O+ 2 95.0489 1.04
99.0072 CH5F2OSi+ 1 99.0072 0.16
103.0542 C8H7+ 2 103.0542 -0.16
105.0446 C6H5N2+ 1 105.0447 -0.81
105.0698 C8H9+ 2 105.0699 -0.73
109.0447 C2H5F2N3+ 2 109.0446 1.24
115.0542 C9H7+ 2 115.0542 -0.67
123.0056 CH3F2N3Si+ 2 123.0059 -2.45
125.0217 C6H6FSi+ 2 125.0217 -0.41
128.0622 C10H8+ 2 128.0621 1.24
129.0697 C5H8FN3+ 2 129.0697 0.18
131.0604 C8H7N2+ 1 131.0604 -0.04
139.054 C6H6FN3+ 2 139.054 -0.48
141.0165 CH5F2N3OSi+ 2 141.0164 0.59
141.0697 C6H8FN3+ 2 141.0697 0.52
143.012 C6H5F2Si+ 1 143.0123 -2.16
149.0214 C3H5F2N3Si+ 2 149.0215 -0.55
149.042 C8H9OSi+ 2 149.0417 1.56
151.0373 C8H8FSi+ 2 151.0374 -0.41
152.062 C12H8+ 2 152.0621 -0.34
153.0698 C12H9+ 2 153.0699 -0.63
155.0602 C10H7N2+ 1 155.0604 -1.26
155.0856 C12H11+ 2 155.0855 0.6
157.0279 C7H7F2Si+ 1 157.028 -0.51
159.0268 C9H7OSi+ 1 159.0261 4.54
159.0605 C11H8F+ 2 159.0605 0.09
164.062 C13H8+ 2 164.0621 -0.07
165.0699 C13H9+ 2 165.0699 -0.1
166.0776 C8H9FN3+ 2 166.0775 0.53
167.0322 C8H8FOSi+ 2 167.0323 -0.52
168.0568 C7H7FN3O+ 2 168.0568 0.44
169.0478 C3H9F2N3OSi+ 2 169.0477 0.38
170.0518 C7H6F2N3+ 1 170.0524 -3.88
171.0435 C8H9F2Si+ 1 171.0436 -0.52
175.022 C10H3F2N+ 1 175.0228 -4.55
175.0389 C7H9F2OSi+ 1 175.0385 2.03
178.0777 C14H10+ 2 178.0777 0.1
179.0855 C14H11+ 2 179.0855 -0.37
181.076 C12H9N2+ 1 181.076 -0.03
183.0603 C8H7F2N3+ 2 183.0603 0.25
184.0685 C13H9F+ 2 184.0683 1.47
185.076 C8H9F2N3+ 2 185.0759 0.4
193.0763 C13H9N2+ 1 193.076 1.27
199.0378 C12H8FSi+ 2 199.0374 2.25
203.0667 C13H9F2+ 1 203.0667 0.13
217.0271 C12H7F2Si+ 1 217.028 -4.01
217.0478 C15H9Si+ 1 217.0468 4.36
219.0434 C12H9F2Si+ 1 219.0436 -0.82
227.0687 C14H12FSi+ 2 227.0687 -0.01
231.0428 C13H9F2Si+ 1 231.0436 -3.59
232.051 C13H10F2Si+ 1 232.0514 -1.83
235.0386 C12H9F2OSi+ 1 235.0385 0.19
237.054 C15H10FSi+ 2 237.053 4.09
245.0587 C14H11F2Si+ 1 245.0593 -2.49
245.0791 C12H12FN3Si+ 1 245.0779 4.96
247.0749 C14H13F2Si+ 1 247.0749 0.08
249.054 C16H10FSi+ 2 249.053 3.73
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
53.0385 40614.8 10
61.0103 48280.4 12
63.006 12236.3 3
64.9853 46037.2 11
77.0386 847549 213
79.0009 221459.8 55
79.0542 104043.5 26
80.9966 72718.9 18
91.0542 169448.7 42
95.049 78016.9 19
99.0072 42666.5 10
103.0542 97034.8 24
105.0446 223603.1 56
105.0698 321827.3 81
109.0447 151123 38
115.0542 47814.1 12
123.0056 11971.6 3
125.0217 113142.5 28
128.0622 46670.8 11
129.0697 12478 3
131.0604 12539.6 3
139.054 19675 4
141.0165 259816.6 65
141.0697 136047.5 34
143.012 18242.8 4
149.0214 33381.4 8
149.042 24633.4 6
151.0373 299434.6 75
152.062 235702.8 59
153.0698 322034 81
155.0602 27077.4 6
155.0856 33914.4 8
157.0279 259064.8 65
159.0268 18801.5 4
159.0605 40645.6 10
164.062 34073.1 8
165.0699 3961577.6 999
166.0776 368040.4 92
167.0322 65774.8 16
168.0568 22655 5
169.0478 497778.9 125
170.0518 25490 6
171.0435 285904.1 72
175.022 18317.6 4
175.0389 16540.4 4
178.0777 102679.6 25
179.0855 103474.3 26
181.076 47129.6 11
183.0603 260898 65
184.0685 41019 10
185.076 742005.9 187
193.0763 16046 4
199.0378 76107.1 19
203.0667 15100.3 3
217.0271 20406.5 5
217.0478 144594.9 36
219.0434 660315.9 166
227.0687 124136.4 31
231.0428 34030.6 8
232.051 35232.2 8
235.0386 42495.8 10
237.054 103013.6 25
245.0587 16139.4 4
245.0791 55380.8 13
247.0749 74673.8 18
249.054 25745.8 6
//
