ACCESSION: MSBNK-Athens_Univ-AU256405
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2564
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$EXACT_MASS: 315.1003305
CH$SMILES: C[Si](CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=CC=C(F)C=C1
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
4319-02-2
CH$LINK: CHEBI
81922
CH$LINK: KEGG
C18733
CH$LINK: PUBCHEM
CID:73675
CH$LINK: INCHIKEY
FQKUGOMFVDPBIZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
66326
CH$LINK: COMPTOX
DTXSID3024235
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.501 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 316.1084
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-014i-0900000000-673ca42f40eb29713049
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0539 C4H6FN3+ 3 115.054 -1.28
122.0706 C6H8N3+ 1 122.0713 -5.88
123.0053 CH3F2N3Si+ 3 123.0059 -4.58
125.0172 C7H3F2+ 1 125.0197 -20.64
127.0112 C5HF2N2+ 2 127.0102 7.67
127.053 C5H6FN3+ 3 127.054 -7.8
128.0611 C5H7FN3+ 3 128.0619 -6.12
129.0677 C5H8FN3+ 3 129.0697 -14.99
133.0438 C4H5F2N3+ 4 133.0446 -6.26
136.0861 C7H10N3+ 1 136.0869 -6.34
137.0939 C7H11N3+ 1 137.0947 -5.93
138.065 C5H12F2Si+ 1 138.0671 -15.12
138.1014 C7H12N3+ 2 138.1026 -8.18
139.0533 C6H6FN3+ 3 139.054 -5.57
139.073 C5H13F2Si+ 1 139.0749 -13.46
141.0154 C9H5Si+ 4 141.0155 -0.61
141.0688 C6H8FN3+ 4 141.0697 -6.36
141.109 C3H16FN3Si+ 3 141.1092 -1.58
149.0206 C3H5F2N3Si+ 3 149.0215 -5.93
150.0455 C7H5FN3+ 4 150.0462 -4.96
150.1014 C8H12N3+ 2 150.1026 -7.9
151.0359 C9H5F2+ 3 151.0354 3.71
151.0529 C7H6FN3+ 4 151.054 -7.14
151.1073 C5H16FN2Si+ 3 151.1061 7.66
152.0609 C7H7FN3+ 4 152.0619 -6.45
152.0802 C6H14F2Si+ 1 152.0827 -16.37
153.0676 C12H9+ 3 153.0699 -14.83
154.0738 C11[13]CH9+ 1 154.0738 0.05
155.0585 C10H7N2+ 2 155.0604 -12.27
157.0266 C7H7F2Si+ 1 157.028 -8.67
159.0259 C13H3+ 3 159.0229 18.82
159.0594 C6H7F2N3+ 4 159.0603 -5.42
160.0278 C12[13]CH3+ 1 160.0268 6.13
163.0529 C8H6FN3+ 4 163.054 -6.77
164.0606 C8H7FN3+ 4 164.0619 -7.36
164.081 C7H14F2Si+ 1 164.0827 -10.78
165.069 C13H9+ 4 165.0699 -5.41
166.0725 C12[13]CH9+ 1 166.0738 -7.89
166.0965 C7H16F2Si+ 1 166.0984 -11.16
167.0307 C6H6FN3Si+ 4 167.031 -1.36
167.0755 C11[13]C2H9+ 1 167.0771 -9.76
167.1022 C8H15N2Si+ 1 167.0999 13.85
168.056 C10H6N3+ 1 168.0556 2.39
169.0462 C6H8FN3Si+ 4 169.0466 -2.53
169.0635 C10H7N3+ 1 169.0634 0.49
170.0517 C12H7F+ 4 170.0526 -5.67
171.0428 C8H9F2Si+ 1 171.0436 -4.86
171.0552 C11[13]CH7F+ 1 171.0565 -8.01
175.0217 C10H3F2N+ 2 175.0228 -6.3
177.0684 C9H8FN3+ 4 177.0697 -6.93
178.0767 C9H9FN3+ 4 178.0775 -4.57
179.0593 C12H7N2+ 2 179.0604 -5.72
179.0829 C6H13F2N2Si+ 4 179.0811 10.19
180.1121 C9H16N2Si+ 1 180.1077 24.2
181.0748 C12H9N2+ 2 181.076 -6.66
183.0595 C8H7F2N3+ 4 183.0603 -4.33
184.0657 C8H8F2N3+ 4 184.0681 -13.04
185.0222 C11H6FSi+ 4 185.0217 2.38
185.0418 C9H7N3Si+ 3 185.0404 7.79
185.0747 C13H10F+ 4 185.0761 -7.34
186.0786 C12[13]CH10F+ 1 186.08 -7.71
187.0575 C9H9N3Si+ 3 187.056 8.04
196.0507 C10H10F2Si+ 1 196.0514 -3.84
197.0745 C9H9F2N3+ 4 197.0759 -6.99
199.0371 C7H7F2N3Si+ 4 199.0372 -0.4
217.0269 C12H7F2Si+ 3 217.028 -4.92
217.0467 C15H9Si+ 4 217.0468 -0.4
219.0427 C12H9F2Si+ 3 219.0436 -4.05
220.045 C11[13]CH9F2Si+ 1 220.0475 -11.35
227.0679 C9H11F2N3Si+ 3 227.0685 -2.46
231.0432 C13H9F2Si+ 2 231.0436 -1.74
235.0383 C15H8FSi+ 3 235.0374 3.83
235.0577 C13H9N3Si+ 3 235.056 7.31
237.0535 C15H10FSi+ 3 237.053 2.06
238.0568 C14[13]CH10FSi+ 1 238.0569 -0.74
253.0489 C13H8FN3Si+ 2 253.0466 9.27
253.0661 C16H9F2N+ 2 253.0698 -14.48
255.0646 C13H10FN3Si+ 2 255.0623 9.17
271.0585 C16H9N3Si+ 2 271.056 9.08
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
115.0539 8732 19
122.0706 6248 13
123.0053 12120 26
125.0172 14424 32
127.0112 19820 44
127.053 3116 6
128.0611 5532 12
129.0677 3072 6
133.0438 2620 5
136.0861 5644 12
137.0939 2720 6
138.065 19148 42
138.1014 3220 7
139.0533 13436 29
139.073 10492 23
141.0154 3728 8
141.0688 7272 16
141.109 3312 7
149.0206 5960 13
150.0455 4804 10
150.1014 19244 42
151.0359 6708 14
151.0529 9920 22
151.1073 4144 9
152.0609 70720 157
152.0802 7588 16
153.0676 26152 58
154.0738 5052 11
155.0585 3780 8
157.0266 15144 33
159.0259 20572 45
159.0594 8212 18
160.0278 3160 7
163.0529 15256 33
164.0606 35756 79
164.081 8872 19
165.069 449160 999
166.0725 54076 120
166.0965 55880 124
167.0307 11308 25
167.0755 3120 6
167.1022 10116 22
168.056 9352 20
169.0462 5896 13
169.0635 10884 24
170.0517 25828 57
171.0428 4236 9
171.0552 3288 7
175.0217 7192 15
177.0684 2316 5
178.0767 19960 44
179.0593 5748 12
179.0829 9044 20
180.1121 5212 11
181.0748 3520 7
183.0595 75280 167
184.0657 18748 41
185.0222 2808 6
185.0418 7412 16
185.0747 31532 70
186.0786 4312 9
187.0575 21720 48
196.0507 3832 8
197.0745 2984 6
199.0371 6852 15
217.0269 2724 6
217.0467 5084 11
219.0427 16656 37
220.045 2320 5
227.0679 2468 5
231.0432 2564 5
235.0383 5624 12
235.0577 5988 13
237.0535 21908 48
238.0568 3900 8
253.0489 7768 17
253.0661 2264 5
255.0646 3748 8
271.0585 4228 9
//
