ACCESSION: MSBNK-Athens_Univ-AU231805
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: 50 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 50 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$CHROMATOGRAPHY: RETENTION_TIME 9.174 min
AC$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 334.1055
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$SPLASH: splash10-004i-0980000000-8cfb9033f6bcdc10e4ef
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0798 C8H10N+ 2 120.0808 -8.06
151.0341 C9H5F2+ 2 151.0354 -8.62
152.0607 C12H8+ 3 152.0621 -8.64
165.0684 C13H9+ 3 165.0699 -8.68
169.0247 C9H4F3+ 2 169.026 -7.38
171.04 C9H6F3+ 2 171.0416 -9.54
176.0606 C14H8+ 3 176.0621 -7.99
177.068 C14H9+ 3 177.0699 -10.44
178.0768 C14H10+ 3 178.0777 -5.06
179.0802 C13[13]CH10+ 1 179.0816 -7.71
180.0835 C12[13]C2H10+ 1 180.085 -7.93
196.0674 C14H9F+ 3 196.0683 -4.7
197.0199 C13H3F2+ 2 197.0197 0.9
201.05 C13H7F2+ 2 201.051 -5.36
207.0598 C15H8F+ 3 207.0605 -3.23
208.0628 C14[13]CH8F+ 1 208.0644 -7.41
209.0747 C15H10F+ 3 209.0761 -6.76
214.0579 C14H8F2+ 2 214.0589 -4.49
227.0662 C12H10F3O+ 2 227.0678 -7.16
228.0693 C11[13]CH10F3O+ 1 228.0717 -10.46
229.0771 C10[13]C2H10F3O+ 1 229.0751 8.79
246.0645 C15H9F3+ 2 246.0651 -2.38
247.0724 C15H10F3+ 2 247.0729 -2.11
248.0757 C14[13]CH10F3+ 1 248.0768 -4.38
275.0671 C16H10F3O+ 1 275.0678 -2.58
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
120.0798 30316 12
151.0341 25556 10
152.0607 20956 8
165.0684 15388 6
169.0247 29216 12
171.04 32768 13
176.0606 15388 6
177.068 24220 10
178.0768 2399464 999
179.0802 269412 112
180.0835 15096 6
196.0674 39012 16
197.0199 57180 23
201.05 15172 6
207.0598 309496 128
208.0628 43980 18
209.0747 35284 14
214.0579 20044 8
227.0662 1325444 551
228.0693 156892 65
229.0771 14336 5
246.0645 90640 37
247.0724 687632 286
248.0757 83320 34
275.0671 48004 19
//
