ACCESSION: MSBNK-Eawag-EQ371004
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3710
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$EXACT_MASS: 301.10267
CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
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$LINK: CHEMSPIDER
82827
CH$LINK: COMPTOX
DTXSID8040727
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1094
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9600000000-46163bb66a8241775b87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0399 C2H4N3+ 1 70.04 -0.48
71.029 C4H4F+ 1 71.0292 -2.18
75.0228 CH2FN3+ 2 75.0227 1.11
83.0291 C5H4F+ 2 83.0292 -1.02
91.0542 C7H7+ 2 91.0542 -0.18
95.0289 CH3F2N3+ 2 95.029 -0.05
109.0448 C7H6F+ 2 109.0448 0.32
113.0397 C6H6FO+ 2 113.0397 -0.35
123.0241 C2H3F2N3O+ 2 123.0239 1.47
123.0352 C6H4FN2+ 1 123.0353 -0.51
137.0398 C8H6FO+ 2 137.0397 0.44
165.07 C13H9+ 2 165.0699 0.5
175.0544 C14H7+ 3 175.0542 0.99
193.0647 C9H8FN3O+ 2 193.0646 0.46
194.0527 C14H7F+ 2 194.0526 0.36
195.0605 C14H8F+ 2 195.0605 0.39
203.0607 C14H7N2+ 2 203.0604 1.36
214.0588 C14H8F2+ 1 214.0589 -0.41
215.0667 C14H9F2+ 1 215.0667 0.17
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
70.0399 52793044 999
71.029 82356.3 1
75.0228 53490.1 1
83.0291 58506.8 1
91.0542 109386.4 2
95.0289 112222.8 2
109.0448 9582897 181
113.0397 408449.3 7
123.0241 23619538 446
123.0352 1465132.4 27
137.0398 354198.8 6
165.07 255476.2 4
175.0544 57710.8 1
193.0647 85933.4 1
194.0527 140307.7 2
195.0605 711872.2 13
203.0607 57671.9 1
214.0588 262254.5 4
215.0667 440937.2 8
//
