ACCESSION: MSBNK-LCSB-LU055505
RECORD_TITLE: Flusilazole; LC-ESI-QFT; MS2; CE: 75; 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 9550
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9549
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 75
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$FOCUSED_ION: PRECURSOR_INTENSITY 1587710.4375
MS$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$SPLASH: splash10-014i-3900000000-d812a89486f805bdc840
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.94
55.0541 C4H7+ 1 55.0542 -2.33
63.0063 CH4FSi+ 1 63.0061 4.1
65.0386 C5H5+ 2 65.0386 -0.14
77.0385 CH4FN3+ 2 77.0384 1.27
79.0542 C6H7+ 2 79.0542 0.08
81.0003 C4FN+ 1 81.0009 -8.16
89.0388 C7H5+ 2 89.0386 2.46
91.0543 C7H7+ 2 91.0542 0.52
95.0159 C5H2FN+ 1 95.0166 -6.8
95.0492 C4H5N3+ 1 95.0478 14.47
103.0542 C8H7+ 2 103.0542 -0.3
105.0448 C6H5N2+ 1 105.0447 0.34
105.0699 C8H9+ 2 105.0699 0.5
109.0316 C6H4FN+ 1 109.0322 -6.22
109.0449 C7H6F+ 2 109.0448 0.54
111.0107 C8HN+ 1 111.0104 2.82
113.0269 C8H3N+ 1 113.026 7.83
115.0543 C9H7+ 3 115.0542 0.91
123.0605 C8H8F+ 3 123.0605 0.55
128.062 C10H8+ 3 128.0621 -0.77
129.0699 C10H9+ 3 129.0699 0.56
139.0541 C11H7+ 3 139.0542 -0.61
141.0701 C11H9+ 3 141.0699 1.28
152.0622 C12H8+ 3 152.0621 0.87
153.07 C12H9+ 3 153.0699 1.09
155.0606 C10H7N2+ 1 155.0604 1.64
155.0857 C12H11+ 3 155.0855 0.92
163.0544 C13H7+ 3 163.0542 1.21
164.062 C13H8+ 3 164.0621 -0.46
165.07 C13H9+ 3 165.0699 0.68
166.0778 C13H10+ 3 166.0777 0.6
168.0571 C10H6N3+ 1 168.0556 8.76
169.0478 C11H9Si+ 2 169.0468 6.19
169.0648 C10H7N3+ 1 169.0634 8.18
171.0434 C8H9F2Si+ 1 171.0436 -1.35
173.0763 C12H10F+ 4 173.0761 1.26
175.0223 C10H3F2N+ 2 175.0228 -2.86
178.0778 C14H10+ 3 178.0777 0.57
179.0607 C12H7N2+ 1 179.0604 1.98
179.0856 C14H11+ 3 179.0855 0.33
183.0606 C13H8F+ 4 183.0605 0.59
184.069 C13H9F+ 4 184.0683 3.67
185.0431 C9H7N3Si+ 1 185.0404 14.68
185.0761 C13H10F+ 4 185.0761 0.21
187.0585 C9H9N3Si+ 1 187.056 13.1
196.0517 C10H10F2Si+ 1 196.0514 1.43
201.0739 C10H11N3Si+ 1 201.0717 11.05
235.0385 C15H8FSi+ 3 235.0374 4.67
235.0595 C13H9N3Si+ 2 235.056 14.68
253.0493 C13H8FN3Si+ 1 253.0466 10.8
267.0644 C14H10FN3Si+ 1 267.0623 7.99
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
53.0386 25010.8 93
55.0541 1878.9 6
63.0063 2121.1 7
65.0386 10341.6 38
77.0385 6647.1 24
79.0542 22166 82
81.0003 17787.3 66
89.0388 2564.6 9
91.0543 63712.6 236
95.0159 36850 137
95.0492 73236 272
103.0542 16253.2 60
105.0448 35094.5 130
105.0699 28764.5 106
109.0316 7994.4 29
109.0449 47703.4 177
111.0107 2181.2 8
113.0269 1694 6
115.0543 19436.4 72
123.0605 3906.1 14
128.062 4339.2 16
129.0699 3815.7 14
139.0541 8395.6 31
141.0701 5431.6 20
152.0622 40102.3 149
153.07 14147.9 52
155.0606 2694.5 10
155.0857 3256 12
163.0544 4309.7 16
164.062 7372.3 27
165.07 268642.4 999
166.0778 2254.8 8
168.0571 13330.1 49
169.0478 2582.4 9
169.0648 6187 23
171.0434 2347.2 8
173.0763 1951.6 7
175.0223 12028.7 44
178.0778 11459.6 42
179.0607 3096.4 11
179.0856 3859.6 14
183.0606 37836.4 140
184.069 3121 11
185.0431 5149.8 19
185.0761 17263.1 64
187.0585 15054.6 55
196.0517 4883 18
201.0739 2337.8 8
235.0385 2023 7
235.0595 3242.2 12
253.0493 4262 15
267.0644 3247.8 12
//
