ACCESSION: MSBNK-LCSB-LU055504
RECORD_TITLE: Flusilazole; LC-ESI-QFT; MS2; CE: 60; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 555
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9499
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9497
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 315.1003
CH$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$LINK: CHEMSPIDER
66326
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.340 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 35733184.10938
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-014i-2900000000-46c8b95e259a52acdbb4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.023 C4H3+ 1 51.0229 1.04
53.0386 C4H5+ 1 53.0386 0.43
63.0064 CH4FSi+ 1 63.0061 4.71
65.0386 C5H5+ 2 65.0386 -0.14
67.0543 C5H7+ 2 67.0542 0.44
70.0398 C2H4N3+ 1 70.04 -2.42
77.0385 C6H5+ 2 77.0386 -0.83
79.0542 C6H7+ 2 79.0542 -0.11
81.0003 C4FN+ 1 81.0009 -8.16
89.0386 C7H5+ 2 89.0386 0.49
91.0543 C7H7+ 2 91.0542 0.27
94.0414 C4H4N3+ 1 94.04 14.85
95.016 C5H2FN+ 1 95.0166 -6.56
95.0491 C4H5N3+ 1 95.0478 14.15
97.0448 C6H6F+ 2 97.0448 -0.11
102.0465 C8H6+ 2 102.0464 1.23
103.0542 C8H7+ 2 103.0542 0.07
105.0448 C6H5N2+ 1 105.0447 0.48
105.0699 C8H9+ 2 105.0699 0.21
109.0316 C6H4FN+ 1 109.0322 -5.52
109.0448 C7H6F+ 2 109.0448 0.33
111.0108 C8HN+ 1 111.0104 3.78
113.0265 C8H3N+ 1 113.026 4.32
115.0542 C9H7+ 2 115.0542 -0.01
119.049 C6H5N3+ 1 119.0478 10.25
121.0229 C5H5N2Si+ 1 121.0217 10.56
121.0449 C8H6F+ 3 121.0448 0.8
123.0605 C8H8F+ 3 123.0605 0.18
128.062 C10H8+ 3 128.0621 -0.41
129.0448 C8H5N2+ 1 129.0447 0.37
131.0606 C8H7N2+ 1 131.0604 1.8
139.0542 C11H7+ 3 139.0542 -0.06
140.0623 C11H8+ 3 140.0621 2.03
141.0004 C9FN+ 1 141.0009 -3.64
141.0168 C9H5Si+ 2 141.0155 9.22
141.0698 C11H9+ 3 141.0699 -0.24
145.0649 C8H7N3+ 1 145.0634 9.79
151.0372 C3H7F2N3Si+ 3 151.0372 0.16
152.0621 C12H8+ 3 152.0621 0.27
153.0699 C12H9+ 3 153.0699 0.09
155.0124 C7H5F2Si+ 1 155.0123 0.86
155.0603 C10H7N2+ 1 155.0604 -0.23
155.0855 C12H11+ 3 155.0855 0.13
157.0323 C10H4FN+ 2 157.0322 0.33
159.0604 C11H8F+ 4 159.0605 -0.42
164.0622 C13H8+ 3 164.0621 0.66
165.0699 C13H9+ 3 165.0699 0.21
166.0776 C13H10+ 3 166.0777 -0.41
167.0322 C11H7Si+ 2 167.0312 6.22
167.0855 C13H11+ 3 167.0855 -0.21
168.0569 C10H6N3+ 1 168.0556 7.31
169.0281 C8H7F2Si+ 1 169.028 1.13
169.0479 C11H9Si+ 2 169.0468 6.64
169.0648 C10H7N3+ 1 169.0634 7.73
170.0526 C12H7F+ 4 170.0526 -0.39
171.0435 C8H9F2Si+ 1 171.0436 -0.55
171.0805 C10H9N3+ 1 171.0791 7.94
173.043 C8H7N3Si+ 1 173.0404 14.89
173.0763 C12H10F+ 4 173.0761 1.26
175.0221 C10H3F2N+ 1 175.0228 -3.82
177.0699 C14H9+ 3 177.0699 0.38
178.0778 C14H10+ 3 178.0777 0.57
179.0606 C12H7N2+ 1 179.0604 1.47
179.0855 C14H11+ 3 179.0855 -0.01
181.0759 C12H9N2+ 1 181.076 -0.46
183.0605 C13H8F+ 4 183.0605 0.25
184.0682 C13H9F+ 4 184.0683 -0.39
185.043 C9H7N3Si+ 1 185.0404 14.44
185.0761 C13H10F+ 4 185.0761 0.04
187.0585 C9H9N3Si+ 1 187.056 13.26
189.0378 C11H5F2N+ 2 189.0385 -3.55
193.0764 C13H9N2+ 1 193.076 1.77
196.0517 C10H10F2Si+ 1 196.0514 1.2
197.0764 C14H10F+ 4 197.0761 1.52
199.0384 C12H8FSi+ 2 199.0374 5.19
199.0576 C10H9N3Si+ 1 199.056 7.74
201.0741 C10H11N3Si+ 1 201.0717 12.26
203.0334 C14H7Si+ 2 203.0312 11.02
203.0667 C13H9F2+ 3 203.0667 0.08
217.0481 C15H9Si+ 2 217.0468 5.88
219.0435 C12H9F2Si+ 1 219.0436 -0.67
229.0475 C16H9Si+ 3 229.0468 3.15
231.0435 C13H9F2Si+ 1 231.0436 -0.27
232.0513 C13H10F2Si+ 1 232.0514 -0.37
235.0385 C15H8FSi+ 3 235.0374 4.67
235.0586 C13H9N3Si+ 1 235.056 10.79
237.0542 C15H10FSi+ 3 237.053 4.75
245.0595 C14H11F2Si+ 1 245.0593 0.82
245.0794 C12H12FN3Si+ 2 245.0779 6.06
249.0543 C16H10FSi+ 2 249.053 5.21
249.0743 C14H11N3Si+ 2 249.0717 10.43
253.0489 C13H8FN3Si+ 1 253.0466 9.17
261.0743 C15H11N3Si+ 2 261.0717 10.01
263.0899 C15H13N3Si+ 2 263.0873 9.75
267.0642 C14H10FN3Si+ 2 267.0623 7.3
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
51.023 13167.8 1
53.0386 902164.6 78
63.0064 23781 2
65.0386 40427.1 3
67.0543 16113.1 1
70.0398 15464 1
77.0385 432654 37
79.0542 729892.8 63
81.0003 795867.9 68
89.0386 33633.5 2
91.0543 1071218.4 92
94.0414 101957.5 8
95.016 1216244.4 105
95.0491 2450292.5 212
97.0448 57958 5
102.0465 22428.7 1
103.0542 379477.4 32
105.0448 969000.1 83
105.0699 1254607 108
109.0316 242090.8 20
109.0448 682458.1 59
111.0108 38828.4 3
113.0265 11965.8 1
115.0542 323202.4 27
119.049 18291.5 1
121.0229 24952.9 2
121.0449 15855.1 1
123.0605 81669.5 7
128.062 139109.7 12
129.0448 25068.8 2
131.0606 23648.8 2
139.0542 85959.2 7
140.0623 15155.7 1
141.0004 47064.8 4
141.0168 20984.1 1
141.0698 377632.9 32
145.0649 41239.4 3
151.0372 72445.3 6
152.0621 844318.2 73
153.0699 933954.6 80
155.0124 28437.6 2
155.0603 53034.1 4
155.0855 121505.3 10
157.0323 14509.1 1
159.0604 100512 8
164.0622 213793.1 18
165.0699 11542612 999
166.0776 620095.9 53
167.0322 93720.4 8
167.0855 19072.8 1
168.0569 187016.5 16
169.0281 43021.7 3
169.0479 233058.7 20
169.0648 72994.9 6
170.0526 128329.6 11
171.0435 505398.5 43
171.0805 61908.2 5
173.043 125146 10
173.0763 24654.4 2
175.0221 389743.2 33
177.0699 15679.2 1
178.0778 364387.2 31
179.0606 26514.7 2
179.0855 267245.9 23
181.0759 83158.3 7
183.0605 783442.1 67
184.0682 106032.9 9
185.043 196219 16
185.0761 1438267.4 124
187.0585 1534501.2 132
189.0378 26390.4 2
193.0764 13793.1 1
196.0517 57122.3 4
197.0764 27430.7 2
199.0384 82300.1 7
199.0576 12102.5 1
201.0741 161528.3 13
203.0334 22282.8 1
203.0667 26511.6 2
217.0481 185880.1 16
219.0435 28811 2
229.0475 16320.4 1
231.0435 51710.7 4
232.0513 46688.1 4
235.0385 66367.3 5
235.0586 161211.9 13
237.0542 255656.7 22
245.0595 30175 2
245.0794 106228.5 9
249.0543 26734.4 2
249.0743 35091.2 3
253.0489 85597 7
261.0743 19564 1
263.0899 29426.5 2
267.0642 49829 4
//
