ACCESSION: MSBNK-Eawag-EA009712
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-1900000000-3c34df4678b578a8514e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0384 C4H5+ 1 53.0386 -2.39
61.0103 CH5OSi+ 1 61.0104 -1.6
63.0059 CH4FSi+ 1 63.0061 -2.08
64.9853 FH2OSi+ 1 64.9853 -1.01
65.0385 C5H5+ 2 65.0386 -1.33
77.0385 C6H5+ 2 77.0386 -0.6
79.0009 CH4FOSi+ 1 79.001 -1.09
79.0542 C6H7+ 2 79.0542 -0.84
80.9967 CH3F2Si+ 1 80.9967 0.13
91.0542 C7H7+ 2 91.0542 -0.73
95.049 C6H7O+ 2 95.0491 -0.96
99.0072 CH5F2OSi+ 1 99.0072 -0.65
103.0542 C8H7+ 2 103.0542 -0.55
105.0447 C6H5N2+ 1 105.0447 -0.42
105.0698 C3H8FN3+ 2 105.0697 0.89
109.0447 C2H5F2N3+ 2 109.0446 1.05
115.0541 C4H6FN3+ 2 115.054 0.64
123.006 C6H4FSi+ 2 123.0061 -0.74
125.0216 C6H6FSi+ 2 125.0217 -0.97
127.0545 C10H7+ 2 127.0542 1.76
128.0621 C10H8+ 2 128.0621 0.22
129.0696 C5H8FN3+ 2 129.0697 -0.21
139.054 C6H6FN3+ 2 139.054 0.02
141.0165 CH5F2N3OSi+ 2 141.0164 0.52
141.0696 C6H8FN3+ 2 141.0697 -0.4
143.0324 C6H8FOSi+ 2 143.0323 0.52
149.0217 C8H6FSi+ 2 149.0217 -0.41
149.0414 C3H8FN3OSi+ 2 149.0415 -0.59
151.0374 C8H8FSi+ 2 151.0374 -0.01
151.054 C7H6FN3+ 2 151.054 -0.24
152.062 C12H8+ 2 152.0621 -0.6
153.0697 C7H8FN3+ 2 153.0697 0.35
155.0603 C10H7N2+ 1 155.0604 -0.48
155.0854 C7H10FN3+ 2 155.0853 0.34
157.0279 C7H7F2Si+ 1 157.028 -0.51
159.0604 C11H8F+ 2 159.0605 -0.22
164.062 C13H8+ 2 164.0621 -0.44
165.0698 C13H9+ 2 165.0699 -0.4
166.0776 C8H9FN3+ 2 166.0775 0.35
167.0321 C3H7F2N3OSi+ 2 167.0321 -0.16
168.0568 C7H7FN3O+ 2 168.0568 -0.04
169.0478 C3H9F2N3OSi+ 2 169.0477 0.26
170.0525 C7H6F2N3+ 2 170.0524 0.59
171.0434 C8H9F2Si+ 1 171.0436 -1.34
175.0221 C10H3F2N+ 1 175.0228 -4.1
178.0775 C9H9FN3+ 2 178.0775 -0.01
179.0599 C12H7N2+ 1 179.0604 -2.82
179.0853 C9H10FN3+ 2 179.0853 -0.32
181.0757 C12H9N2+ 1 181.076 -1.52
183.0603 C8H7F2N3+ 2 183.0603 0.19
184.0681 C8H8F2N3+ 2 184.0681 0.16
185.0759 C8H9F2N3+ 2 185.0759 0.13
187.0583 C11H11OSi+ 1 187.0574 4.93
196.0518 C10H10F2Si+ 1 196.0514 2.02
199.0377 C12H8FSi+ 2 199.0374 1.75
217.0282 C12H7F2Si+ 1 217.028 1.02
217.0478 C15H9Si+ 1 217.0468 4.5
219.0434 C12H9F2Si+ 1 219.0436 -0.96
227.0681 C9H11F2N3Si+ 2 227.0685 -1.81
231.0437 C13H9F2Si+ 1 231.0436 0.26
232.0516 C13H10F2Si+ 1 232.0514 0.93
235.0381 C15H8FSi+ 2 235.0374 2.89
237.0539 C15H10FSi+ 2 237.053 3.62
245.0587 C14H11F2Si+ 1 245.0593 -2.32
245.0791 C12H12FN3Si+ 1 245.0779 4.72
247.0688 C15H11N2Si+ 1 247.0686 0.76
247.0802 C16H13NSi+ 1 247.0812 -4.04
249.0538 C16H10FSi+ 2 249.053 3.01
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
53.0384 38022.3 12
61.0103 48539.2 15
63.0059 18093.1 5
64.9853 72305.8 23
65.0385 15898.7 5
77.0385 813889.1 262
79.0009 109669.1 35
79.0542 143712.7 46
80.9967 36381.1 11
91.0542 403318.2 130
95.049 107541.5 34
99.0072 30056.8 9
103.0542 128669.1 41
105.0447 192435.1 62
105.0698 334104 107
109.0447 403840.2 130
115.0541 132849.4 42
123.006 55447.4 17
125.0216 150943.6 48
127.0545 12859.8 4
128.0621 42060.3 13
129.0696 12581.6 4
139.054 49551.7 16
141.0165 232760.7 75
141.0696 71917.8 23
143.0324 21110.3 6
149.0217 46259.8 14
149.0414 15973.7 5
151.0374 122163.3 39
151.054 52053.9 16
152.062 420288.4 135
153.0697 230352.5 74
155.0603 41601.9 13
155.0854 16090.5 5
157.0279 166432.1 53
159.0604 45501 14
164.062 124776.5 40
165.0698 3091910.3 999
166.0776 89819.8 29
167.0321 130649.5 42
168.0568 50344.3 16
169.0478 223801.5 72
170.0525 128704.1 41
171.0434 66564 21
175.0221 32512 10
178.0775 142618 46
179.0599 16421.9 5
179.0853 80198.7 25
181.0757 20003.5 6
183.0603 418911.1 135
184.0681 84190.2 27
185.0759 390964.9 126
187.0583 121619.4 39
196.0518 16552.2 5
199.0377 69273 22
217.0282 29799.8 9
217.0478 97365.5 31
219.0434 465649.6 150
227.0681 25753.4 8
231.0437 27108.4 8
232.0516 13101.5 4
235.0381 104645.6 33
237.0539 65585.7 21
245.0587 15223.8 4
245.0791 22927.6 7
247.0688 13497.7 4
247.0802 20409.6 6
249.0538 18894.8 6
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