ACCESSION: MSBNK-LCSB-LU055502
RECORD_TITLE: Flusilazole; LC-ESI-QFT; MS2; CE: 30; 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 9537
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9535
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 30
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$FOCUSED_ION: PRECURSOR_INTENSITY 35481905.5
MS$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$SPLASH: splash10-00kr-0902000000-3c4e089754ef2a874526
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.36
70.0399 C2H4N3+ 1 70.04 -1.65
77.0385 CH4FN3+ 2 77.0384 0.97
81.0002 C4FN+ 1 81.0009 -9.2
91.0542 C7H7+ 2 91.0542 -0.49
95.0158 C5H2FN+ 1 95.0166 -7.76
95.0491 C4H5N3+ 1 95.0478 13.51
103.0542 C8H7+ 2 103.0542 -0.38
105.0447 C6H5N2+ 1 105.0447 -0.1
105.0699 C8H9+ 2 105.0699 -0.08
109.0315 C6H4FN+ 1 109.0322 -6.71
109.0451 C7H6F+ 3 109.0448 2.78
115.0543 C9H7+ 3 115.0542 0.91
128.062 C10H8+ 3 128.0621 -0.65
141.0003 C9FN+ 1 141.0009 -4.4
141.0698 C6H8FN3+ 3 141.0697 0.53
151.0372 C3H7F2N3Si+ 3 151.0372 0.36
152.0621 C12H8+ 3 152.0621 0.07
153.0698 C12H9+ 3 153.0699 -0.21
158.0269 C9H3FN2+ 1 158.0275 -3.88
165.0698 C13H9+ 3 165.0699 -0.25
166.0776 C13H10+ 3 166.0777 -0.6
167.0855 C13H11+ 3 167.0855 -0.21
169.0283 C8H7F2Si+ 1 169.028 1.94
169.0477 C11H9Si+ 2 169.0468 5.55
171.0434 C8H9F2Si+ 1 171.0436 -1.17
171.0802 C10H9N3+ 1 171.0791 6.69
173.0429 C8H7N3Si+ 1 173.0404 14.54
175.0218 C10H3F2N+ 1 175.0228 -5.65
178.0779 C14H10+ 3 178.0777 0.91
179.0855 C14H11+ 3 179.0855 -0.01
181.0758 C12H9N2+ 1 181.076 -1.47
181.101 C9H12FN3+ 3 181.101 0.36
182.0427 C11H8NSi+ 2 182.0421 3.77
185.0431 C9H7N3Si+ 1 185.0404 14.6
185.0761 C13H10F+ 4 185.0761 0.12
187.0584 C9H9N3Si+ 1 187.056 12.52
189.0374 C11H5F2N+ 1 189.0385 -5.57
193.0762 C13H9N2+ 1 193.076 0.67
201.074 C10H11N3Si+ 1 201.0717 11.73
205.0689 C12H9F2N+ 2 205.0698 -4.39
217.0476 C15H9Si+ 4 217.0468 3.84
219.0438 C12H9F2Si+ 1 219.0436 0.93
232.0517 C13H10F2Si+ 1 232.0514 1.14
235.0585 C13H9N3Si+ 1 235.056 10.53
237.0537 C15H10FSi+ 3 237.053 2.62
243.0833 C15H11F2N+ 1 243.0854 -8.72
245.0587 C14H11F2Si+ 1 245.0593 -2.23
245.0794 C12H12FN3Si+ 2 245.0779 6.06
249.0743 C14H11N3Si+ 2 249.0717 10.37
263.0903 C15H13N3Si+ 2 263.0873 11.37
267.0643 C14H10FN3Si+ 1 267.0623 7.65
316.1074 C16H16F2N3Si+ 1 316.1076 -0.68
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
53.0386 52438.3 3
70.0399 20018 1
77.0385 51913.2 3
81.0002 125281.2 7
91.0542 656252.1 41
95.0158 447924.8 28
95.0491 186218.1 11
103.0542 17265 1
105.0447 69124.6 4
105.0699 82043.6 5
109.0315 101758.4 6
109.0451 49975.1 3
115.0543 16596.2 1
128.062 24898.7 1
141.0003 40810.3 2
141.0698 128023.1 8
151.0372 58547.9 3
152.0621 183466.6 11
153.0698 146411.3 9
158.0269 77755.4 4
165.0698 4115725.2 259
166.0776 1179540.8 74
167.0855 24996.5 1
169.0283 69439.6 4
169.0477 580579.6 36
171.0434 328464.1 20
171.0802 19412.4 1
173.0429 26366 1
175.0218 45660.6 2
178.0779 43090.1 2
179.0855 147538.6 9
181.0758 29347 1
181.101 80969.6 5
182.0427 21513.6 1
185.0431 23865.8 1
185.0761 427179.1 26
187.0584 15814099 999
189.0374 55015.1 3
193.0762 50042.5 3
201.074 1976986.8 124
205.0689 209203.7 13
217.0476 63068.9 3
219.0438 22454.7 1
232.0517 54888.1 3
235.0585 58057.8 3
237.0537 47649.7 3
243.0833 24992.7 1
245.0587 32231.9 2
245.0794 116621.9 7
249.0743 18779.9 1
263.0903 30309.6 1
267.0643 16308.2 1
316.1074 6963572.5 439
//
