ACCESSION: MSBNK-Athens_Univ-AU256404
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 10.510 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$FOCUSED_ION: BASE_PEAK 316.1074
MS$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-0900000000-4cc8527c0e12fb02c711
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
115.0537 C4H6FN3+ 3 115.054 -2.75
122.0701 C6H8N3+ 1 122.0713 -9.31
123.0052 CH3F2N3Si+ 3 123.0059 -5.5
125.0185 C7H3F2+ 2 125.0197 -9.7
127.0117 C4H4FN2Si+ 2 127.0122 -4.2
128.0609 C5H7FN3+ 3 128.0619 -7.2
136.0862 C7H10N3+ 1 136.0869 -4.97
137.0934 C7H11N3+ 2 137.0947 -9.63
138.0651 C5H12F2Si+ 1 138.0671 -14.62
138.1019 C7H12N3+ 1 138.1026 -4.77
139.0528 C6H6FN3+ 4 139.054 -8.65
139.0729 C5H13F2Si+ 1 139.0749 -14.45
139.1219 C8H15N2+ 1 139.123 -7.4
141.0152 C4H4FN3Si+ 4 141.0153 -0.47
141.0688 C6H8FN3+ 4 141.0697 -6.23
141.1096 C3H16FN3Si+ 3 141.1092 3.05
143.0108 C6H5F2Si+ 1 143.0123 -10.48
148.085 C8H10N3+ 2 148.0869 -13.09
149.0202 C9H3F2+ 3 149.0197 2.93
150.1017 C8H12N3+ 2 150.1026 -5.9
151.0362 C9H5F2+ 3 151.0354 5.54
151.1066 C7[13]CH12N3+ 1 151.1065 0.5
152.061 C7H7FN3+ 4 152.0619 -5.3
152.0805 C6H14F2Si+ 1 152.0827 -14.74
153.0683 C12H9+ 4 153.0699 -10.07
154.0736 C11[13]CH9+ 1 154.0738 -1.44
155.0845 C7H10FN3+ 4 155.0853 -5.15
157.0269 C7H7F2Si+ 1 157.028 -6.55
159.0261 C13H3+ 3 159.0229 20.02
159.0591 C6H7F2N3+ 4 159.0603 -7.01
160.0275 C12[13]CH3+ 1 160.0268 4.03
163.0533 C8H6FN3+ 4 163.054 -4.62
164.061 C8H7FN3+ 4 164.0619 -5.34
164.0803 C7H14F2Si+ 2 164.0827 -14.58
165.0691 C13H9+ 4 165.0699 -4.9
166.0735 C12[13]CH9+ 1 166.0738 -1.45
166.0966 C7H16F2Si+ 1 166.0984 -11.02
167.0313 C11H7Si+ 4 167.0312 0.97
167.0785 C11[13]C2H9+ 1 167.0771 8.23
167.1023 C8H15N2Si+ 1 167.0999 14.55
168.0558 C10H6N3+ 1 168.0556 0.79
169.0469 C11H9Si+ 4 169.0468 0.67
169.0619 C10H7N3+ 2 169.0634 -9.03
170.051 C7H6F2N3+ 4 170.0524 -8.17
171.0424 C8H9F2Si+ 1 171.0436 -7.03
175.0212 C10H3F2N+ 2 175.0228 -8.93
178.0768 C9H9FN3+ 4 178.0775 -3.77
179.0839 C9H10FN3+ 4 179.0853 -8.01
181.0751 C12H9N2+ 2 181.076 -4.93
183.0594 C8H7F2N3+ 4 183.0603 -4.51
184.0655 C8H8F2N3+ 3 184.0681 -13.76
185.0421 C9H7N3Si+ 4 185.0404 9.39
185.0751 C13H10F+ 4 185.0761 -5.47
186.078 C12[13]CH10F+ 1 186.08 -10.54
187.0575 C9H9N3Si+ 3 187.056 7.83
188.0598 C8[13]CH9N3Si+ 1 188.0599 -0.84
195.1311 C11H16FN2+ 1 195.1292 9.85
199.0372 C7H7F2N3Si+ 4 199.0372 -0.15
217.0469 C15H9Si+ 4 217.0468 0.6
219.0429 C12H9F2Si+ 2 219.0436 -3.09
220.0448 C11[13]CH9F2Si+ 1 220.0475 -12.26
227.0675 C15H9F2+ 3 227.0667 3.66
231.0427 C13H9F2Si+ 3 231.0436 -3.8
232.0498 C13H10F2Si+ 2 232.0514 -6.89
235.0376 C15H8FSi+ 3 235.0374 1
235.0577 C13H9N3Si+ 3 235.056 6.93
237.0537 C15H10FSi+ 3 237.053 2.72
238.056 C14[13]CH10FSi+ 1 238.0569 -3.72
245.0788 C12H12FN3Si+ 2 245.0779 3.57
253.048 C13H8FN3Si+ 2 253.0466 5.59
255.0645 C13H10FN3Si+ 2 255.0623 8.97
262.085 C14H14F2NSi+ 2 262.0858 -2.95
263.0889 C15H13N3Si+ 3 263.0873 5.81
272.1058 C14H15FN3Si+ 3 272.1014 16.23
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
115.0537 6300 9
122.0701 8924 13
123.0052 5828 9
125.0185 13936 21
127.0117 16664 25
128.0609 4576 7
136.0862 3792 5
137.0934 3776 5
138.0651 23364 36
138.1019 7312 11
139.0528 6464 10
139.0729 23656 36
139.1219 3384 5
141.0152 6276 9
141.0688 11444 17
141.1096 8328 12
143.0108 3212 4
148.085 4408 6
149.0202 5464 8
150.1017 61796 96
151.0362 20056 31
151.1066 7344 11
152.061 36324 56
152.0805 13048 20
153.0683 32944 51
154.0736 5652 8
155.0845 5040 7
157.0269 23448 36
159.0261 33384 51
159.0591 5340 8
160.0275 4144 6
163.0533 4892 7
164.061 19740 30
164.0803 9148 14
165.0691 641856 999
166.0735 87320 135
166.0966 262936 409
167.0313 8768 13
167.0785 6912 10
167.1023 38408 59
168.0558 4464 6
169.0469 17836 27
169.0619 3568 5
170.051 12828 19
171.0424 20192 31
175.0212 8304 12
178.0768 17412 27
179.0839 14288 22
181.0751 5248 8
183.0594 50796 79
184.0655 14224 22
185.0421 6792 10
185.0751 86364 134
186.078 11752 18
187.0575 56876 88
188.0598 7000 10
195.1311 4408 6
199.0372 9540 14
217.0469 7600 11
219.0429 32100 49
220.0448 4568 7
227.0675 11072 17
231.0427 4404 6
232.0498 3720 5
235.0376 5244 8
235.0577 7872 12
237.0537 42032 65
238.056 7468 11
245.0788 5640 8
253.048 5596 8
255.0645 6608 10
262.085 6920 10
263.0889 3516 5
272.1058 4520 7
//
