ACCESSION: MSBNK-Eawag-EQ371005
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9700000000-97a02531affd3f8563d0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.17
70.04 C2H4N3+ 1 70.04 -0.19
71.0291 C4H4F+ 1 71.0292 -1.19
75.0228 CH2FN3+ 2 75.0227 1.51
79.0178 C5H3O+ 2 79.0178 -0.27
83.0291 C5H4F+ 2 83.0292 -0.18
89.0386 C7H5+ 2 89.0386 0.6
91.0543 C7H7+ 2 91.0542 0.81
93.0336 C6H5O+ 2 93.0335 0.74
95.0291 C6H4F+ 2 95.0292 -0.47
99.0241 C5H4FO+ 2 99.0241 0.31
109.0449 C7H6F+ 2 109.0448 0.51
113.0397 C6H6FO+ 2 113.0397 0
123.0241 C2H3F2N3O+ 2 123.0239 1.87
123.0353 C6H4FN2+ 1 123.0353 -0.35
124.0324 C7H5FO+ 1 124.0319 4.16
165.07 C13H9+ 3 165.0699 0.75
175.0545 C14H7+ 3 175.0542 1.5
183.0607 C13H8F+ 2 183.0605 1.18
187.0555 C12H8FO+ 2 187.0554 0.8
193.0649 C14H9O+ 2 193.0648 0.36
194.0527 C14H7F+ 2 194.0526 0.36
195.0606 C14H8F+ 2 195.0605 0.64
203.0603 C14H7N2+ 1 203.0604 -0.12
214.059 C14H8F2+ 1 214.0589 0.48
215.0669 C14H9F2+ 1 215.0667 1.1
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
50.0151 60859.2 1
70.04 44998268 999
71.0291 287329.9 6
75.0228 206565.2 4
79.0178 85048.1 1
83.0291 312472.2 6
89.0386 52453.1 1
91.0543 130590.1 2
93.0336 73251.3 1
95.0291 291829.2 6
99.0241 64817.8 1
109.0449 9371037 208
113.0397 1765947.2 39
123.0241 18196810 403
123.0353 5329069.5 118
124.0324 48619 1
165.07 402597.8 8
175.0545 146934.7 3
183.0607 117322.1 2
187.0555 49130.1 1
193.0649 170849.8 3
194.0527 446287.3 9
195.0606 376748.8 8
203.0603 178114 3
214.059 555012.9 12
215.0669 84838 1
//
