ACCESSION: MSBNK-Athens_Univ-AU256406
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; CE: Ramp 21.9-32.9 eV; R=35000; [M+H]+
DATE: 2019.05.31
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.9-32.9 eV
AC$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 10.486 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$FOCUSED_ION: BASE_PEAK 316.1075
MS$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: splash10-014r-2911000000-5c988a1f9a04a2101bc4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
46.0649 C2H8N+ 1 46.0651 -5.56
53.0379 C4H5+ 1 53.0386 -12.48
67.0537 FH6N3+ 2 67.054 -4.19
70.0396 C2H4N3+ 1 70.04 -5.67
71.0427 C[13]CH4N3+ 1 71.0439 -15.93
77.0382 CH4FN3+ 2 77.0384 -2.11
79.0006 C4H3Si+ 1 78.9999 9.29
79.0539 CH6FN3+ 2 79.054 -1.36
80.9998 C4FN+ 1 81.0009 -14.16
91.0544 C7H7+ 3 91.0542 1.59
95.0161 C5H2FN+ 1 95.0166 -4.58
95.0493 C4H5N3+ 1 95.0478 15.66
97.0441 CH5F2N3+ 2 97.0446 -5.1
103.0552 C2H9N3Si+ 3 103.056 -8.01
105.0452 C6H5N2+ 1 105.0447 4.3
105.0709 C2H11N3Si+ 3 105.0717 -7.52
108.0125 C5HFN2+ 2 108.0118 6.32
109.0449 C7H6F+ 4 109.0448 0.84
115.0542 C9H7+ 3 115.0542 -0.58
125.0154 C8HN2+ 1 125.0134 16.07
126.0184 C7[13]CHN2+ 1 126.0173 8.38
127.0118 C5HF2N2+ 2 127.0102 12.11
128.0157 C4[13]CHF2N2+ 1 128.0141 12.44
128.0608 C5H7FN3+ 3 128.0619 -8.16
138.0655 C5H12F2Si+ 1 138.0671 -11.78
139.0737 C5H13F2Si+ 1 139.0749 -9.06
141.0158 C9H5Si+ 4 141.0155 1.79
141.0689 C6H8FN3+ 4 141.0697 -5.29
142.0741 C3H12F2N2Si+ 2 142.0732 6.22
150.1013 C8H12N3+ 2 150.1026 -8.61
151.0361 C9H5F2+ 3 151.0354 4.72
151.1047 C7[13]CH12N3+ 1 151.1065 -11.7
152.0608 C7H7FN3+ 4 152.0619 -7.14
153.0685 C7H8FN3+ 4 153.0697 -7.82
154.0758 C7H9FN3+ 4 154.0775 -11.16
155.0844 C7H10FN3+ 4 155.0853 -5.99
157.027 C7H7F2Si+ 1 157.028 -6.36
159.0256 C13H3+ 3 159.0229 16.89
160.0267 C12[13]CH3+ 1 160.0268 -0.77
164.061 C8H7FN3+ 4 164.0619 -5.14
165.0689 C8H8FN3+ 4 165.0697 -4.48
166.075 C8H9FN3+ 3 166.0775 -15.07
166.0966 C7H16F2Si+ 1 166.0984 -10.84
167.0802 C7[13]CH9FN3+ 1 167.0814 -6.92
167.1027 C8H15N2Si+ 1 167.0999 16.57
169.0472 C12H6F+ 4 169.0448 13.88
170.0493 C11[13]CH6F+ 1 170.0487 3.32
171.0427 C8H9F2Si+ 1 171.0436 -5.18
172.044 C7[13]CH9F2Si+ 1 172.0475 -20.49
175.0207 C10H3F2N+ 3 175.0228 -12.01
178.0764 C9H9FN3+ 4 178.0775 -6.26
179.0838 C14H11+ 4 179.0855 -9.67
180.0905 C13[13]CH11+ 1 180.0894 5.69
181.0746 C12H9N2+ 2 181.076 -7.92
181.0999 C9H12FN3+ 4 181.101 -5.8
183.0593 C13H8F+ 4 183.0605 -6.06
184.064 C12[13]CH8F+ 1 184.0644 -2.11
185.041 C9H7N3Si+ 3 185.0404 3.3
185.0752 C13H10F+ 4 185.0761 -4.81
186.0783 C12[13]CH10F+ 1 186.08 -9.38
187.0579 C9H9N3Si+ 4 187.056 10.2
188.0596 C8[13]CH9N3Si+ 1 188.0599 -1.78
189.0553 C9H9N3[30]Si+ 1 189.0534 9.74
191.0416 C10H5F2N2+ 2 191.0415 0.45
193.0758 C13H9N2+ 2 193.076 -1.36
199.036 C13H5F2+ 3 199.0354 3.27
201.0731 C10H11N3Si+ 4 201.0717 7.01
205.0681 C13H7N3+ 3 205.0634 22.88
206.0699 C12[13]CH7N3+ 1 206.0674 12.26
210.0736 C13H12NSi+ 2 210.0734 1.02
217.0469 C15H9Si+ 4 217.0468 0.51
219.0428 C12H9F2Si+ 3 219.0436 -3.9
220.07 C10H11FN3Si+ 4 220.0701 -0.29
227.0676 C15H9F2+ 3 227.0667 4.13
228.0715 C14[13]CH9F2+ 1 228.0706 4.04
231.0432 C13H9F2Si+ 2 231.0436 -1.68
232.0513 C13H10F2Si+ 2 232.0514 -0.51
235.0584 C13H9N3Si+ 3 235.056 10.27
237.0533 C15H10FSi+ 3 237.053 1.01
238.0563 C14[13]CH10FSi+ 1 238.0569 -2.49
245.0594 C14H11F2Si+ 2 245.0593 0.63
245.078 C12H12FN3Si+ 2 245.0779 0.49
247.0746 C14H13F2Si+ 2 247.0749 -1.37
248.077 C13[13]CH13F2Si+ 1 248.0788 -7.43
249.0726 C14H13F2[30]Si+ 1 249.0723 1.19
255.0629 C13H10FN3Si+ 2 255.0623 2.63
262.0856 C14H14F2NSi+ 3 262.0858 -0.66
263.0891 C15H13N3Si+ 3 263.0873 6.7
265.0847 C12H13F2N3Si+ 1 265.0841 2.23
266.0867 C12H14F2N3Si+ 1 266.092 -19.64
272.1058 C14H15FN3Si+ 3 272.1014 16.22
273.1092 C13[13]CH15FN3Si+ 1 273.1053 14.18
316.1079 C16H16F2N3Si+ 1 316.1076 0.87
317.1097 C15[13]CH16F2N3Si+ 1 317.1115 -5.56
318.1066 C16H16F2N3[30]Si+ 1 318.105 4.91
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
46.0649 2212 8
53.0379 2980 11
67.0537 1464 5
70.0396 170696 665
71.0427 5316 20
77.0382 7888 30
79.0006 2776 10
79.0539 5616 21
80.9998 19340 75
91.0544 11876 46
95.0161 15276 59
95.0493 15156 59
97.0441 1544 6
103.0552 2320 9
105.0452 11600 45
105.0709 5892 22
108.0125 15272 59
109.0449 2008 7
115.0542 1668 6
125.0154 12192 47
126.0184 1532 5
127.0118 18072 70
128.0157 1496 5
128.0608 1836 7
138.0655 1564 6
139.0737 1576 6
141.0158 1352 5
141.0689 6456 25
142.0741 1424 5
150.1013 16672 65
151.0361 7540 29
151.1047 1352 5
152.0608 9684 37
153.0685 11152 43
154.0758 2400 9
155.0844 2852 11
157.027 4364 17
159.0256 8580 33
160.0267 1288 5
164.061 2112 8
165.0689 234660 915
166.075 59348 231
166.0966 50928 198
167.0802 6468 25
167.1027 7636 29
169.0472 42040 164
170.0493 5656 22
171.0427 17016 66
172.044 2092 8
175.0207 2404 9
178.0764 4344 16
179.0838 6152 23
180.0905 1452 5
181.0746 3000 11
181.0999 3212 12
183.0593 11672 45
184.064 2368 9
185.041 2316 9
185.0752 44196 172
186.0783 6052 23
187.0579 256084 999
188.0596 35184 137
189.0553 7808 30
191.0416 2040 7
193.0758 1740 6
199.036 2436 9
201.0731 10020 39
205.0681 14024 54
206.0699 2044 7
210.0736 5828 22
217.0469 2700 10
219.0428 7588 29
220.07 3684 14
227.0676 7584 29
228.0715 1728 6
231.0432 1288 5
232.0513 3560 13
235.0584 4500 17
237.0533 12456 48
238.0563 1976 7
245.0594 1716 6
245.078 5760 22
247.0746 34008 132
248.077 6776 26
249.0726 1348 5
255.0629 1908 7
262.0856 1548 6
263.0891 2676 10
265.0847 10368 40
266.0867 2604 10
272.1058 22896 89
273.1092 2336 9
316.1079 134696 525
317.1097 34528 134
318.1066 5188 20
//
