ACCESSION: MSBNK-Eawag-EA009713
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: splash10-014i-2900000000-1ceecf7fd640b437d233
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -2.76
61.0103 CH5OSi+ 1 61.0104 -1.6
63.006 CH4FSi+ 1 63.0061 -1.29
64.9853 FH2OSi+ 1 64.9853 -1.32
65.0385 C5H5+ 2 65.0386 -1.18
77.0386 C6H5+ 2 77.0386 -0.35
79.001 CH4FOSi+ 1 79.001 -0.45
79.0542 C6H7+ 2 79.0542 -0.59
80.9966 CH3F2Si+ 1 80.9967 -0.24
83.0291 C5H4F+ 2 83.0292 -0.54
91.0542 C7H7+ 2 91.0542 -0.51
95.0491 C6H7O+ 2 95.0491 -0.64
99.0072 CH5F2OSi+ 1 99.0072 -0.45
103.0541 C8H7+ 2 103.0542 -0.84
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0698 C8H9+ 2 105.0699 -0.54
109.0447 C2H5F2N3+ 2 109.0446 1.24
115.0542 C9H7+ 2 115.0542 -0.67
123.006 C6H4FSi+ 2 123.0061 -0.66
125.0216 C6H6FSi+ 2 125.0217 -0.73
127.0542 C10H7+ 2 127.0542 -0.37
128.0619 C5H7FN3+ 2 128.0619 0.69
139.0542 C11H7+ 2 139.0542 -0.48
141.0166 C6H6FOSi+ 2 141.0166 -0.18
141.0697 C6H8FN3+ 2 141.0697 0.38
143.0117 C6H5F2Si+ 1 143.0123 -4.26
143.0322 C6H8FOSi+ 2 143.0323 -0.67
149.0216 C3H5F2N3Si+ 2 149.0215 0.66
151.0373 C8H8FSi+ 2 151.0374 -0.47
151.0542 C12H7+ 2 151.0542 -0.31
152.062 C12H8+ 2 152.0621 -0.54
153.0698 C7H8FN3+ 2 153.0697 0.54
155.0603 C10H7N2+ 1 155.0604 -0.55
157.0278 C7H7F2Si+ 1 157.028 -0.83
159.0268 C9H7OSi+ 1 159.0261 4.73
159.0603 C6H7F2N3+ 2 159.0603 0.28
164.0619 C8H7FN3+ 2 164.0619 0.42
165.0698 C13H9+ 2 165.0699 -0.46
166.0779 C13H10+ 2 166.0777 1.25
167.0321 C3H7F2N3OSi+ 2 167.0321 0.2
168.0568 C7H7FN3O+ 2 168.0568 0.5
169.0477 C3H9F2N3OSi+ 2 169.0477 -0.21
169.0647 C7H8FN3O+ 2 169.0646 0.52
170.0525 C7H6F2N3+ 2 170.0524 0.35
175.0221 C10H3F2N+ 1 175.0228 -3.98
175.0385 C7H9F2OSi+ 1 175.0385 -0.31
178.0776 C9H9FN3+ 2 178.0775 0.38
179.0602 C12H7N2+ 1 179.0604 -0.92
179.0854 C9H10FN3+ 2 179.0853 0.24
183.0603 C8H7F2N3+ 2 183.0603 0.3
184.0682 C13H9F+ 2 184.0683 -0.49
185.0227 C8H7F2OSi+ 1 185.0229 -0.89
185.076 C13H10F+ 2 185.0761 -0.51
196.0517 C10H10F2Si+ 1 196.0514 1.46
199.0373 C12H8FSi+ 2 199.0374 -0.36
217.0277 C12H7F2Si+ 1 217.028 -1.2
217.0477 C15H9Si+ 1 217.0468 4.13
219.0434 C12H9F2Si+ 1 219.0436 -0.87
231.0429 C13H9F2Si+ 1 231.0436 -3.2
235.0382 C15H8FSi+ 2 235.0374 3.53
237.0537 C15H10FSi+ 2 237.053 2.95
247.0698 C15H11N2Si+ 1 247.0686 4.69
247.0812 C16H13NSi+ 1 247.0812 -0.03
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
53.0384 21486.8 9
61.0103 30328 13
63.006 13758.8 5
64.9853 41907.9 17
65.0385 56963 24
77.0386 638594.5 274
79.001 89734.8 38
79.0542 136121.8 58
80.9966 26497 11
83.0291 10741.8 4
91.0542 571976.2 245
95.0491 60386.6 25
99.0072 17512.6 7
103.0541 140353.4 60
105.0447 161049.5 69
105.0698 159942.4 68
109.0447 691866.2 296
115.0542 179219.7 76
123.006 134008.9 57
125.0216 73170.3 31
127.0542 20473.4 8
128.0619 35183 15
139.0542 103092.3 44
141.0166 65921.1 28
141.0697 34029.9 14
143.0117 8818.8 3
143.0322 10710.9 4
149.0216 43787.6 18
151.0373 35205.3 15
151.0542 104505.2 44
152.062 597299.3 256
153.0698 90605.6 38
155.0603 65557.7 28
157.0278 71871.7 30
159.0268 17311.1 7
159.0603 52549.7 22
164.0619 190244.1 81
165.0698 2328026.5 999
166.0779 10320.3 4
167.0321 108616.5 46
168.0568 55242.9 23
169.0477 56951.4 24
169.0647 25129.5 10
170.0525 167721.6 71
175.0221 23507 10
175.0385 12172.2 5
178.0776 116437.7 49
179.0602 47982.1 20
179.0854 23250 9
183.0603 540577.6 231
184.0682 69458.3 29
185.0227 27482.4 11
185.076 88918.3 38
196.0517 20459.5 8
199.0373 27417.9 11
217.0277 30805.5 13
217.0477 44394.9 19
219.0434 141673 60
231.0429 11930.1 5
235.0382 103297.7 44
237.0537 20021.2 8
247.0698 8451.4 3
247.0812 12745.5 5
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