ACCESSION: MSBNK-LCSB-LU070906
RECORD_TITLE: Flutriafol; 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 709
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 8445
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8442
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flutriafol
CH$NAME: 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13F2N3O
CH$EXACT_MASS: 301.1027
CH$SMILES: OC(CN1C=NC=N1)(C1=CC=C(F)C=C1)C1=C(F)C=CC=C1
CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
CH$LINK: CAS
76674-21-0
CH$LINK: CHEBI
83707
CH$LINK: KEGG
C18734
CH$LINK: PUBCHEM
CID:91727
CH$LINK: INCHIKEY
JWUCHKBSVLQQCO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82827
AC$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$CHROMATOGRAPHY: RETENTION_TIME 16.275 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5481165.25
MS$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$SPLASH: splash10-00di-9600000000-6ab867b5665d5e81227c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1
53.0022 C3HO+ 1 53.0022 0.23
57.0135 C3H2F+ 1 57.0135 -0.03
70.0399 C2H4N3+ 1 70.04 -0.67
71.0291 C4H4F+ 1 71.0292 -0.83
74.0151 C6H2+ 2 74.0151 -0.58
74.0964 C4H12N+ 1 74.0964 -0.72
75.0229 C6H3+ 2 75.0229 -0.3
79.0179 C5H3O+ 2 79.0178 0.38
83.0291 C5H4F+ 3 83.0292 -0.27
89.0386 C7H5+ 3 89.0386 -0.28
91.0542 C7H7+ 3 91.0542 0.02
93.0335 C6H5O+ 3 93.0335 0.56
95.0291 C6H4F+ 3 95.0292 -0.64
99.0241 C5H4FO+ 4 99.0241 -0.05
109.0448 C7H6F+ 3 109.0448 0.19
111.044 C4H5N3O+ 1 111.0427 11.76
112.0319 C6H5FO+ 4 112.0319 -0.04
113.0397 C6H6FO+ 4 113.0397 -0.28
123.0242 C7H4FO+ 4 123.0241 0.74
123.0351 C6H4FN2+ 2 123.0353 -1.57
124.0323 C7H5FO+ 4 124.0319 3.54
165.0698 C13H9+ 4 165.0699 -0.43
175.0541 C14H7+ 4 175.0542 -0.52
183.0603 C8H7F2N3+ 3 183.0603 0.43
193.0648 C14H9O+ 3 193.0648 -0.03
194.0526 C14H7F+ 3 194.0526 -0.25
195.0605 C14H8F+ 3 195.0605 0.08
203.0606 C14H7N2+ 2 203.0604 1.09
214.0588 C14H8F2+ 1 214.0589 -0.14
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0152 5326.4 1
53.0022 5619.4 1
57.0135 6406.2 1
70.0399 4080392.8 999
71.0291 76818.8 18
74.0151 13292.3 3
74.0964 4162.2 1
75.0229 108483.9 26
79.0179 25246.3 6
83.0291 113074.4 27
89.0386 13592.4 3
91.0542 9537 2
93.0335 10873.7 2
95.0291 59755.4 14
99.0241 16928.4 4
109.0448 829492.9 203
111.044 21585 5
112.0319 7019.1 1
113.0397 427112.8 104
123.0242 962830.6 235
123.0351 814467.4 199
124.0323 4147.3 1
165.0698 33671.8 8
175.0541 5158 1
183.0603 15668.6 3
193.0648 24220.6 5
194.0526 49583.2 12
195.0605 7177.4 1
203.0606 8620.1 2
214.0588 42875 10
//
