ACCESSION: MSBNK-LCSB-LU070905
RECORD_TITLE: Flutriafol; 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 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 8471
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 8469
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 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$CHROMATOGRAPHY: RETENTION_TIME 16.275 min
AC$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$FOCUSED_ION: PRECURSOR_INTENSITY 6451922.5
MS$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$SPLASH: splash10-00di-9600000000-54eb47c1d10ed210b59b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.67
71.0292 C4H4F+ 1 71.0292 0.03
75.0229 C6H3+ 2 75.0229 -0.5
79.0178 C5H3O+ 2 79.0178 -0.2
83.0291 C5H4F+ 3 83.0292 -0.55
91.0544 C7H7+ 3 91.0542 1.69
93.0335 C6H5O+ 3 93.0335 -0.18
99.024 C5H4FO+ 4 99.0241 -0.2
109.0448 C7H6F+ 3 109.0448 0.26
111.044 C4H5N3O+ 1 111.0427 11.21
113.0397 C6H6FO+ 4 113.0397 -0.07
123.0241 C7H4FO+ 4 123.0241 0.43
123.035 C6H4FN2+ 2 123.0353 -2.81
124.0321 C7H5FO+ 4 124.0319 1.38
165.0699 C13H9+ 4 165.0699 0.21
175.0542 C14H7+ 4 175.0542 0.01
183.0603 C8H7F2N3+ 3 183.0603 0.18
193.0649 C14H9O+ 3 193.0648 0.52
194.0527 C14H7F+ 3 194.0526 0.22
195.0604 C14H8F+ 3 195.0605 -0.15
203.0603 C14H7N2+ 2 203.0604 -0.41
214.0587 C14H8F2+ 1 214.0589 -0.78
215.0671 C14H9F2+ 1 215.0667 1.87
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
70.0399 4845720 999
71.0292 43840.4 9
75.0229 26964.1 5
79.0178 14069 2
83.0291 34475.8 7
91.0544 13981.3 2
93.0335 6739.2 1
99.024 7539.2 1
109.0448 945082.1 194
111.044 12980.4 2
113.0397 230053.3 47
123.0241 1710957.2 352
123.035 467818.4 96
124.0321 5400.5 1
165.0699 41382.4 8
175.0542 9385.5 1
183.0603 10125.5 2
193.0649 18490.8 3
194.0527 39168.3 8
195.0604 24296.4 5
203.0603 13127.7 2
214.0587 39931.1 8
215.0671 5221.7 1
//
