ACCESSION: MSBNK-Eawag-EQ360002
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 30; 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 3600
CH$NAME: Flurtamone
CH$NAME: 5-(methylamino)-2-phenyl-4-[3-(trifluoromethyl)phenyl]furan-3-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C18H14F3NO2
CH$EXACT_MASS: 333.09766
CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)C(F)(F)F
CH$IUPAC: InChI=1S/C18H14F3NO2/c1-22-17-14(12-8-5-9-13(10-12)18(19,20)21)15(23)16(24-17)11-6-3-2-4-7-11/h2-10,16,22H,1H3
CH$LINK: CAS
96525-23-4
CH$LINK: PUBCHEM
CID:91755
CH$LINK: INCHIKEY
NYRMIJKDBAQCHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82853
CH$LINK: COMPTOX
DTXSID5058228
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 334.1042
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1049
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$SPLASH: splash10-001i-0039000000-bd973728fe5269f0047d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0287 C2H4NO+ 1 58.0287 0
77.0386 C6H5+ 1 77.0386 0.3
103.0542 C8H7+ 1 103.0542 -0.06
105.0335 C7H5O+ 1 105.0335 -0.11
120.0808 C8H10N+ 1 120.0808 0.2
131.0492 C9H7O+ 1 131.0491 0.37
159.0414 C8H6F3+ 1 159.0416 -1.14
171.0416 C9H6F3+ 1 171.0416 0.11
199.0366 C10H6F3O+ 1 199.0365 0.32
209.0762 C15H10F+ 1 209.0761 0.31
225.0159 C11H4F3O2+ 1 225.0158 0.4
227.0659 C15H9F2+ 1 227.0667 -3.63
228.0632 C11H9F3NO+ 1 228.0631 0.46
229.0824 C15H11F2+ 2 229.0823 0.29
237.071 C16H10FO+ 1 237.071 -0.29
238.0481 C12H7F3NO+ 1 238.0474 2.71
243.0263 C14H5F2O2+ 1 243.0252 4.27
247.073 C15H10F3+ 1 247.0729 0.48
249.0885 C15H12F3+ 1 249.0886 -0.05
255.0813 C16H12FO2+ 1 255.0816 -1.08
256.0581 C12H9F3NO2+ 2 256.058 0.31
257.0773 C16H11F2O+ 2 257.0772 0.09
259.0728 C16H10F3+ 1 259.0729 -0.47
275.0679 C16H10F3O+ 1 275.0678 0.34
275.0873 C16H13F2O2+ 1 275.0878 -1.86
277.0836 C16H12F3O+ 1 277.0835 0.27
286.104 C17H14F2NO+ 2 286.1038 0.67
288.0994 C17H13F3N+ 1 288.0995 -0.04
303.0629 C17H10F3O2+ 1 303.0627 0.49
306.1101 C17H15F3NO+ 1 306.11 0.24
314.0986 C18H14F2NO2+ 1 314.0987 -0.29
316.0945 C18H13F3NO+ 1 316.0944 0.4
333.0973 C18H14F3NO2+ 1 333.0971 0.68
334.1048 C18H15F3NO2+ 1 334.1049 -0.27
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
58.0287 18516810 33
77.0386 583704.1 1
103.0542 6088145.5 11
105.0335 31066856 57
120.0808 16784854 30
131.0492 15868140 29
159.0414 844479.5 1
171.0416 5334540 9
199.0366 10733107 19
209.0762 1204260.4 2
225.0159 12089798 22
227.0659 1042290.8 1
228.0632 1729777 3
229.0824 1874287.2 3
237.071 2680461.8 4
238.0481 2102068.5 3
243.0263 1987554.1 3
247.073 106612456 195
249.0885 4824452 8
255.0813 608470.4 1
256.0581 13855944 25
257.0773 23875586 43
259.0728 734854.2 1
275.0679 106516296 195
275.0873 8491662 15
277.0836 54000476 99
286.104 2738904.5 5
288.0994 7937638 14
303.0629 129604856 237
306.1101 110154872 202
314.0986 4061063.5 7
316.0945 12220275 22
333.0973 545802.9 1
334.1048 544392640 999
//
