ACCESSION: MSBNK-LCSB-LU055506
RECORD_TITLE: Flusilazole; LC-ESI-QFT; MS2; CE: 90; 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 9444
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9441
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 90
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$FOCUSED_ION: PRECURSOR_INTENSITY 38743794.5625
MS$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$SPLASH: splash10-014i-3900000000-a476b216ff27ef0504a6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0231 C4H3+ 1 51.0229 2.54
53.0386 C4H5+ 1 53.0386 0.51
55.0543 C4H7+ 1 55.0542 1.83
63.0064 CH4FSi+ 1 63.0061 4.89
65.0386 C5H5+ 2 65.0386 -0.02
67.0542 C5H7+ 2 67.0542 -0.25
70.04 C2H4N3+ 1 70.04 0.09
77.0385 C6H5+ 2 77.0386 -0.43
79.0542 C6H7+ 2 79.0542 -0.11
81.0003 C4FN+ 1 81.0009 -8.16
89.0386 C7H5+ 2 89.0386 0.15
90.0465 C7H6+ 2 90.0464 0.67
91.0543 C7H7+ 2 91.0542 0.35
94.0414 C4H4N3+ 1 94.04 14.77
95.0159 C5H2FN+ 1 95.0166 -6.64
95.0492 C4H5N3+ 1 95.0478 14.31
97.045 C6H6F+ 2 97.0448 1.54
102.0465 C8H6+ 2 102.0464 0.78
103.0543 C8H7+ 2 103.0542 0.29
105.0448 C6H5N2+ 1 105.0447 0.48
105.0699 C8H9+ 2 105.0699 0.28
109.0317 C6H4FN+ 1 109.0322 -4.82
109.0448 C7H6F+ 2 109.0448 0.4
111.0109 C8HN+ 1 111.0104 4.54
115.0543 C9H7+ 2 115.0542 0.32
119.0493 C6H5N3+ 1 119.0478 12.24
121.0229 C5H5N2Si+ 1 121.0217 10.37
121.0449 C8H6F+ 3 121.0448 0.87
123.0605 C8H8F+ 3 123.0605 0.55
128.0621 C10H8+ 3 128.0621 0.18
129.0445 C8H5N2+ 1 129.0447 -1.64
129.0699 C10H9+ 3 129.0699 0.44
131.0603 C8H7N2+ 1 131.0604 -0.87
139.0543 C11H7+ 3 139.0542 0.27
140.0621 C11H8+ 3 140.0621 0.61
141.0697 C6H8FN3+ 3 141.0697 0.1
145.0649 C8H7N3+ 1 145.0634 9.68
146.0527 C10H7F+ 4 146.0526 0.53
150.0464 C12H6+ 3 150.0464 -0.07
152.0621 C12H8+ 3 152.0621 0.47
153.0699 C12H9+ 3 153.0699 0.09
154.0779 C12H10+ 3 154.0777 1.1
155.0123 C7H5F2Si+ 1 155.0123 -0.23
155.0604 C10H7N2+ 1 155.0604 -0.03
155.0859 C12H11+ 3 155.0855 2.2
157.0318 C10H4FN+ 1 157.0322 -2.98
159.0605 C11H8F+ 4 159.0605 0.44
163.0543 C13H7+ 3 163.0542 0.46
164.0621 C13H8+ 3 164.0621 0.47
165.0699 C13H9+ 3 165.0699 0.31
166.0776 C13H10+ 3 166.0777 -0.5
167.0323 C11H7Si+ 2 167.0312 6.96
168.057 C10H6N3+ 1 168.0556 8.12
169.0648 C10H7N3+ 1 169.0634 8
170.0526 C12H7F+ 4 170.0526 -0.03
171.0437 C8H9F2Si+ 1 171.0436 0.43
171.0809 C10H9N3+ 1 171.0791 10.71
173.0428 C8H7N3Si+ 1 173.0404 14.18
173.0762 C12H10F+ 4 173.0761 0.37
175.0222 C10H3F2N+ 1 175.0228 -3.73
177.0701 C14H9+ 3 177.0699 1.24
178.0777 C14H10+ 3 178.0777 0.23
179.0604 C12H7N2+ 1 179.0604 0.36
181.0763 C12H9N2+ 1 181.076 1.65
183.0605 C13H8F+ 4 183.0605 0.42
184.0683 C13H9F+ 4 184.0683 0.19
185.0428 C9H7N3Si+ 1 185.0404 13.2
185.0761 C13H10F+ 4 185.0761 -0.21
187.0586 C9H9N3Si+ 1 187.056 13.5
189.0381 C11H5F2N+ 2 189.0385 -1.85
191.0324 C13H7Si+ 2 191.0312 6.54
196.052 C10H10F2Si+ 1 196.0514 2.99
197.0765 C14H10F+ 4 197.0761 1.91
199.038 C12H8FSi+ 3 199.0374 2.97
199.0584 C10H9N3Si+ 1 199.056 12.11
201.0743 C10H11N3Si+ 1 201.0717 13.25
203.0339 C14H7Si+ 2 203.0312 13.35
203.0535 C12H7F2N+ 2 203.0541 -2.91
217.0479 C15H9Si+ 3 217.0468 5.11
229.0484 C16H9Si+ 2 229.0468 6.95
231.0435 C13H9F2Si+ 1 231.0436 -0.66
235.0386 C15H8FSi+ 3 235.0374 5
235.0587 C13H9N3Si+ 1 235.056 11.37
237.054 C15H10FSi+ 3 237.053 4.23
249.0739 C14H11N3Si+ 1 249.0717 8.9
253.0492 C13H8FN3Si+ 1 253.0466 10.19
267.0651 C14H10FN3Si+ 1 267.0623 10.85
PK$NUM_PEAK: 87
PK$PEAK: m/z int. rel.int.
51.0231 18231.8 2
53.0386 631655.2 91
55.0543 41510.4 6
63.0064 14952.1 2
65.0386 894079.4 129
67.0542 8227.9 1
70.04 13528.5 1
77.0385 347136.9 50
79.0542 816172.2 118
81.0003 213875 30
89.0386 221234.4 31
90.0465 30191.8 4
91.0543 2539655.8 367
94.0414 71254.8 10
95.0159 621071.9 89
95.0492 1780722.4 257
97.045 20384.9 2
102.0465 72923.8 10
103.0543 560605.5 81
105.0448 708581.8 102
105.0699 511125.2 73
109.0317 149140.7 21
109.0448 2567902 371
111.0109 55105 7
115.0543 964497.3 139
119.0493 21712 3
121.0229 26067.9 3
121.0449 9178.6 1
123.0605 99142.4 14
128.0621 139773.2 20
129.0445 29675.2 4
129.0699 65656.7 9
131.0603 12363.5 1
139.0543 543929.6 78
140.0621 52507.2 7
141.0697 60060.3 8
145.0649 96422.8 13
146.0527 77880.4 11
150.0464 170678.5 24
152.0621 1818830.8 262
153.0699 187879.6 27
154.0779 10575.1 1
155.0123 40901.5 5
155.0604 127231.7 18
155.0859 17037.4 2
157.0318 16490.8 2
159.0605 167330.6 24
163.0543 458517.4 66
164.0621 518968.2 75
165.0699 6908927.5 999
166.0776 12157.1 1
167.0323 105435.7 15
168.057 564891.6 81
169.0648 497032.8 71
170.0526 541848.9 78
171.0437 12630.7 1
171.0809 8604.2 1
173.0428 33432 4
173.0762 25814.1 3
175.0222 214032.3 30
177.0701 48113.7 6
178.0777 394660.8 57
179.0604 123869.7 17
181.0763 10780.4 1
183.0605 1551986.9 224
184.0683 160510.8 23
185.0428 168643.5 24
185.0761 152797.5 22
187.0586 188730.9 27
189.0381 9562.5 1
191.0324 32393.2 4
196.052 188261.7 27
197.0765 18663.6 2
199.038 36456.7 5
199.0584 20341.6 2
201.0743 21106.9 3
203.0339 42828.5 6
203.0535 13096.4 1
217.0479 59025.6 8
229.0484 8031 1
231.0435 13223.2 1
235.0386 75629.8 10
235.0587 59584.7 8
237.054 29472.6 4
249.0739 16507.7 2
253.0492 139737.7 20
267.0651 41394.7 5
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