ACCESSION: MSBNK-Eawag-EA009705
RECORD_TITLE: Flusilazole; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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-1910000000-649605add9fd017a67e4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
61.0104 CH5OSi+ 1 61.0104 -0.13
64.9854 FH2OSi+ 1 64.9853 0.37
77.0386 C6H5+ 2 77.0386 0.43
79.001 CH4FOSi+ 1 79.001 0.43
79.0542 C6H7+ 2 79.0542 0.3
80.9969 CH3F2Si+ 1 80.9967 2.6
91.0542 C7H7+ 2 91.0542 -0.4
95.0492 C6H7O+ 2 95.0491 0.3
99.0075 CH5F2OSi+ 1 99.0072 2.38
103.0542 C8H7+ 2 103.0542 -0.06
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0699 C8H9+ 2 105.0699 -0.16
109.0449 C2H5F2N3+ 2 109.0446 2.71
115.0541 C4H6FN3+ 2 115.054 0.72
125.0218 C6H6FSi+ 2 125.0217 0.39
128.062 C10H8+ 2 128.0621 -0.09
141.0166 C6H6FOSi+ 2 141.0166 -0.26
141.07 C11H9+ 2 141.0699 0.94
143.0327 C6H8FOSi+ 2 143.0323 3.17
149.0219 C8H6FSi+ 2 149.0217 1.06
151.0374 C8H8FSi+ 2 151.0374 0.26
152.0621 C12H8+ 2 152.0621 0.19
153.0699 C12H9+ 2 153.0699 -0.11
155.0601 C10H7N2+ 1 155.0604 -1.9
155.0858 C12H11+ 2 155.0855 2.08
157.028 C7H7F2Si+ 1 157.028 0
159.0601 C6H7F2N3+ 2 159.0603 -0.79
164.0625 C13H8+ 2 164.0621 2.43
165.07 C13H9+ 2 165.0699 0.81
166.0777 C13H10+ 2 166.0777 0.05
167.0321 C3H7F2N3OSi+ 2 167.0321 0.02
169.0478 C3H9F2N3OSi+ 2 169.0477 0.55
170.0523 C7H6F2N3+ 2 170.0524 -0.53
171.0436 C8H9F2Si+ 1 171.0436 0.06
175.0205 C7H5N3OSi+ 1 175.0196 4.74
178.0777 C14H10+ 2 178.0777 0.1
179.0853 C9H10FN3+ 2 179.0853 -0.09
181.0758 C12H9N2+ 1 181.076 -1.46
183.0604 C13H8F+ 2 183.0605 -0.14
184.0685 C13H9F+ 2 184.0683 1.14
185.0761 C13H10F+ 2 185.0761 0.14
193.0756 C13H9N2+ 1 193.076 -2.15
199.0381 C12H8FSi+ 2 199.0374 3.76
217.0479 C12H10FOSi+ 2 217.0479 -0.26
219.0436 C12H9F2Si+ 1 219.0436 -0.27
227.0685 C9H11F2N3Si+ 2 227.0685 -0.14
232.0512 C13H10F2Si+ 1 232.0514 -1.01
235.0392 C12H9F2OSi+ 1 235.0385 2.96
237.054 C15H10FSi+ 1 237.053 4.3
245.0788 C12H12FN3Si+ 1 245.0779 3.49
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
53.0385 60691.2 11
61.0104 50159.1 9
64.9854 58936.5 11
77.0386 1151673.2 220
79.001 308251 59
79.0542 105045.5 20
80.9969 93562.7 17
91.0542 214297.3 41
95.0492 120233.2 23
99.0075 73780.6 14
103.0542 131817.3 25
105.0446 228800.9 43
105.0699 456359 87
109.0449 184323.7 35
115.0541 81741.2 15
125.0218 154644.4 29
128.062 47797.9 9
141.0166 331864 63
141.07 188700.6 36
143.0327 28494.7 5
149.0219 34788.6 6
151.0374 332886.9 63
152.0621 322427 61
153.0699 350919.3 67
155.0601 28677.2 5
155.0858 35757 6
157.028 310246.4 59
159.0601 36592.5 7
164.0625 48808.7 9
165.07 5215930.4 999
166.0777 496984.3 95
167.0321 87896.4 16
169.0478 707133.5 135
170.0523 40269.6 7
171.0436 320385.1 61
175.0205 28954.4 5
178.0777 152128.3 29
179.0853 154358.7 29
181.0758 49084.2 9
183.0604 359268.1 68
184.0685 37911.9 7
185.0761 1031265.5 197
193.0756 31700.9 6
199.0381 135167.2 25
217.0479 154071.2 29
219.0436 864503.4 165
227.0685 183248.4 35
232.0512 77850.4 14
235.0392 88236.5 16
237.054 144032.5 27
245.0788 96777.5 18
//
