ACCESSION: MSBNK-Eawag-EA009706
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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-2910000000-998d977eff70b1cf5daa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.82
61.0104 CH5OSi+ 1 61.0104 -0.78
63.0061 CH4FSi+ 1 63.0061 0.14
64.9852 FH2OSi+ 1 64.9853 -2.55
65.0385 C5H5+ 2 65.0386 -1.02
77.0385 C6H5+ 2 77.0386 -0.86
79.0008 CH4FOSi+ 1 79.001 -2.23
79.0542 C6H7+ 2 79.0542 -0.72
80.9967 CH3F2Si+ 1 80.9967 0.38
91.0541 C7H7+ 2 91.0542 -0.95
95.0491 C6H7O+ 2 95.0491 -0.64
99.007 CH5F2OSi+ 1 99.0072 -2.26
103.0542 C8H7+ 2 103.0542 -0.36
105.0446 C6H5N2+ 1 105.0447 -1.38
105.0698 C3H8FN3+ 2 105.0697 0.79
109.0446 C2H5F2N3+ 2 109.0446 0.23
115.0541 C4H6FN3+ 2 115.054 0.38
123.0057 CH3F2N3Si+ 2 123.0059 -1.39
125.0214 C6H6FSi+ 2 125.0217 -2.57
128.0617 C5H7FN3+ 2 128.0619 -0.87
129.0698 C5H8FN3+ 2 129.0697 0.72
139.0544 C11H7+ 2 139.0542 1.25
141.0166 C6H6FOSi+ 2 141.0166 -0.61
141.0698 C11H9+ 2 141.0699 -0.47
143.0123 C6H5F2Si+ 1 143.0123 0.21
143.0322 C6H8FOSi+ 2 143.0323 -0.39
149.0213 C3H5F2N3Si+ 2 149.0215 -1.76
149.0417 C8H9OSi+ 2 149.0417 -0.32
151.0373 C8H8FSi+ 2 151.0374 -0.61
151.0536 C7H6FN3+ 2 151.054 -2.56
152.0618 C7H7FN3+ 2 152.0619 -0.21
153.0697 C7H8FN3+ 2 153.0697 0.22
155.06 C10H7N2+ 1 155.0604 -2.16
157.028 C7H7F2Si+ 1 157.028 0.07
159.0604 C11H8F+ 2 159.0605 -0.47
164.0618 C8H7FN3+ 2 164.0619 -0.19
165.0698 C8H8FN3+ 2 165.0697 0.5
166.0775 C8H9FN3+ 2 166.0775 -0.25
170.0524 C7H6F2N3+ 2 170.0524 -0.29
171.0434 C8H9F2Si+ 1 171.0436 -1.05
178.0774 C9H9FN3+ 2 178.0775 -0.57
179.0599 C12H7N2+ 1 179.0604 -2.82
179.0857 C14H11+ 2 179.0855 0.74
181.0759 C12H9N2+ 1 181.076 -0.8
183.0602 C8H7F2N3+ 2 183.0603 -0.08
184.068 C8H8F2N3+ 2 184.0681 -0.65
185.0759 C8H9F2N3+ 2 185.0759 -0.03
199.0377 C12H8FSi+ 2 199.0374 1.75
203.0661 C13H9F2+ 1 203.0667 -2.92
217.0272 C12H7F2Si+ 1 217.028 -3.41
217.0475 C15H9Si+ 2 217.0468 3.16
219.0431 C12H9F2Si+ 1 219.0436 -2.24
227.0688 C14H12FSi+ 2 227.0687 0.74
235.038 C15H8FSi+ 2 235.0374 2.84
237.0541 C15H10FSi+ 1 237.053 4.72
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
53.0385 54747.7 13
61.0104 77479.6 18
63.0061 27638 6
64.9852 75663 18
65.0385 21722.7 5
77.0385 1131143.2 271
79.0008 156623.5 37
79.0542 221616.7 53
80.9967 48384.9 11
91.0541 528027.9 126
95.0491 109108.8 26
99.007 41692.4 9
103.0542 205969.5 49
105.0446 289265.2 69
105.0698 476606.3 114
109.0446 580511.6 139
115.0541 187465.8 44
123.0057 65092.4 15
125.0214 182440.2 43
128.0617 50188.4 12
129.0698 36993.6 8
139.0544 74607.4 17
141.0166 285055 68
141.0698 89515.4 21
143.0123 23696 5
143.0322 26153.8 6
149.0213 55095.2 13
149.0417 27977.2 6
151.0373 189177.4 45
151.0536 74535.8 17
152.0618 529864.4 126
153.0697 289630.4 69
155.06 52173.3 12
157.028 240144.1 57
159.0604 62804.1 15
164.0618 191619.5 45
165.0698 4168103.6 999
166.0775 100734.3 24
170.0524 143082.3 34
171.0434 83204.1 19
178.0774 201205.2 48
179.0599 31364.6 7
179.0857 78592.8 18
181.0759 36786.5 8
183.0602 575033.3 137
184.068 112771.9 27
185.0759 525168.9 125
199.0377 97533.4 23
203.0661 28056.4 6
217.0272 49056.9 11
217.0475 122844.5 29
219.0431 747307.8 179
227.0688 41642.3 9
235.038 156943 37
237.0541 100726.7 24
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