ACCESSION: MSBNK-Athens_Univ-AU231804
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2318
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$EXACT_MASS: 333.0976633
CH$SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=C1)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$LINK: CHEBI
138738
CH$LINK: PUBCHEM
CID:91755
CH$LINK: INCHIKEY
NYRMIJKDBAQCHC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82853
CH$LINK: COMPTOX
DTXSID5058228
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.177 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 334.1057
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1049
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-002b-0290000000-43d538105c96149c6d43
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0798 C8H10N+ 2 120.0808 -8.02
171.0405 C9H6F3+ 2 171.0416 -6.25
178.0767 C14H10+ 3 178.0777 -5.69
179.0802 C13[13]CH10+ 1 179.0816 -7.89
196.0669 C14H9F+ 3 196.0683 -7
197.0199 C13H3F2+ 2 197.0197 0.86
207.0597 C15H8F+ 3 207.0605 -3.59
208.0628 C14[13]CH8F+ 1 208.0644 -7.61
209.0751 C15H10F+ 3 209.0761 -4.58
225.0149 C14H3F2O+ 3 225.0146 1.18
227.0662 C15H9F2+ 2 227.0667 -2.15
228.0687 C14[13]CH9F2+ 1 228.0706 -8.12
229.0804 C15H11F2+ 2 229.0823 -8.39
237.0703 C16H10FO+ 3 237.071 -3.03
243.0256 C14H5F2O2+ 4 243.0252 1.59
246.0644 C15H9F3+ 2 246.0651 -2.76
247.0728 C15H10F3+ 2 247.0729 -0.56
248.0761 C14[13]CH10F3+ 1 248.0768 -3
249.0814 C13[13]C2H10F3+ 1 249.0802 4.77
255.0606 C16H9F2O+ 2 255.0616 -3.72
257.0765 C16H11F2O+ 2 257.0772 -2.8
259.072 C16H10F3+ 2 259.0729 -3.61
275.0675 C16H10F3O+ 2 275.0678 -1.11
276.0705 C15[13]CH10F3O+ 1 276.0717 -4.31
288.0989 C17H13F3N+ 2 288.0995 -1.8
303.0624 C17H10F3O2+ 1 303.0627 -0.96
306.1097 C17H15F3NO+ 1 306.11 -1.08
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
120.0798 50676 20
171.0405 56360 22
178.0767 969712 393
179.0802 110240 44
196.0669 24892 10
197.0199 52756 21
207.0597 134780 54
208.0628 19696 7
209.0751 38328 15
225.0149 36972 15
227.0662 785996 319
228.0687 104688 42
229.0804 28356 11
237.0703 13976 5
243.0256 17552 7
246.0644 26924 10
247.0728 2460288 999
248.0761 294272 119
249.0814 20176 8
255.0606 12584 5
257.0765 23900 9
259.072 14048 5
275.0675 116188 47
276.0705 18892 7
288.0989 20536 8
303.0624 23228 9
306.1097 22624 9
//
