ACCESSION: MSBNK-Athens_Univ-AU231859
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M-H]-
DATE: 2019.03.28
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 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$CHROMATOGRAPHY: RETENTION_TIME 9.152 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate
MS$FOCUSED_ION: BASE_PEAK 332.0904
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0904
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0
PK$SPLASH: splash10-001j-0659000000-192c0a39f41fc1a60120
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0611 C8H8NO- 2 134.0611 -0.13
135.0633 C3H10F3O2- 3 135.0638 -4.11
145.0266 C7H4F3- 2 145.0271 -2.92
146.0295 C6[13]CH4F3- 1 146.0299 -2.42
156.018 C8H3F3- 2 156.0192 -7.99
159.0429 C8H6F3- 2 159.0427 1.44
161.0217 C7H4F3O- 2 161.022 -1.4
169.0268 C9H4F3- 2 169.0271 -1.76
170.031 C8[13]CH4F3- 1 170.0299 6.45
171.0413 C9H6F3- 2 171.0427 -8.21
178.0462 C10H6F2N- 4 178.0474 -6.8
182.0213 C9H3F3N- 4 182.0223 -5.69
183.0293 C11H5NO2- 4 183.0326 -17.71
184.0346 C10[13]CH5NO2- 1 184.0354 -4.23
185.0215 C9H4F3O- 2 185.022 -2.59
186.0263 C8[13]CH4F3O- 1 186.0248 7.95
186.0565 C11H8NO2- 2 186.0561 2.67
189.0174 C8H4F3O2- 4 189.0169 2.73
198.0533 C10H7F3N- 4 198.0536 -1.68
199.0553 C9[13]CH7F3N- 1 199.0564 -5.78
207.0607 C15H8F- 3 207.0616 -3.99
210.0535 C11H7F3N- 4 210.0536 -0.72
214.022 C16H3F- 3 214.0224 -1.98
226.0458 C14H6F2N- 4 226.0474 -6.94
227.0202 C10H4F3NO2- 3 227.02 0.97
227.0672 C15H9F2- 2 227.0678 -2.51
228.0775 C12H11F3O- 4 228.0767 3.46
235.0536 C16H8FO- 2 235.0565 -12.36
240.0274 C14H4F2NO- 4 240.0266 3.12
241.03 C13[13]CH4F2NO- 1 241.0294 2.3
242.0419 C14H6F2NO- 4 242.0423 -1.82
245.0534 C15H8F3- 2 245.0584 -20.19
247.0741 C15H10F3- 3 247.074 0.46
248.0772 C14[13]CH10F3- 1 248.0768 1.68
254.044 C12H7F3NO2- 3 254.0434 2.12
255.0585 C16H9F2O- 2 255.0627 -16.25
259.0724 C16H10F3- 2 259.074 -6.1
263.0761 C14H11F2NO2- 2 263.0763 -1
273.073 C16H11F2O2- 3 273.0733 -1.1
274.0588 C16H9F3O- 1 274.0611 -8.54
275.069 C16H10F3O- 2 275.0689 0.31
276.0689 C15[13]CH10F3O- 1 276.0717 -10.1
276.0756 C15[13]CH10F3O- 1 276.0717 13.88
277.0832 C16H12F3O- 1 277.0846 -5.07
286.0839 C17H11F3N- 2 286.0849 -3.54
288.0629 C16H9F3NO- 1 288.0642 -4.56
291.0627 C16H10F3O2- 1 291.0638 -3.9
292.0638 C15[13]CH10F3O2- 1 292.0666 -9.57
303.0625 C17H10F3O2- 1 303.0638 -4.37
304.0938 C17H13F3NO- 1 304.0955 -5.64
305.0963 C16[13]CH13F3NO- 1 305.0983 -6.35
314.0786 C18H11F3NO- 1 314.0798 -3.96
316.058 C17H9F3NO2- 1 316.0591 -3.58
317.0623 C17H10F3NO2- 1 317.0669 -14.62
318.0683 C16[13]CH10F3NO2- 1 318.0697 -4.44
330.0767 C18H11F3NO2- 1 330.0747 6.02
331.0845 C18H12F3NO2- 1 331.0826 6
332.0901 C18H13F3NO2- 1 332.0904 -0.71
333.0929 C17[13]CH13F3NO2- 1 333.0932 -0.78
334.097 C16[13]C2H13F3NO2- 1 334.0965 1.29
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
134.0611 3704 38
135.0633 580 6
145.0266 11576 120
146.0295 1432 14
156.018 880 9
159.0429 1564 16
161.0217 2360 24
169.0268 4748 49
170.031 708 7
171.0413 2320 24
178.0462 896 9
182.0213 684 7
183.0293 17328 180
184.0346 2076 21
185.0215 26044 270
186.0263 2552 26
186.0565 732 7
189.0174 1752 18
198.0533 18168 188
199.0553 1944 20
207.0607 1280 13
210.0535 724 7
214.022 776 8
226.0458 488 5
227.0202 696 7
227.0672 2224 23
228.0775 708 7
235.0536 556 5
240.0274 2888 30
241.03 576 5
242.0419 900 9
245.0534 536 5
247.0741 38076 395
248.0772 5956 61
254.044 2060 21
255.0585 1704 17
259.0724 588 6
263.0761 564 5
273.073 884 9
274.0588 1380 14
275.069 3504 36
276.0689 676 7
276.0756 756 7
277.0832 1424 14
286.0839 2108 21
288.0629 1512 15
291.0627 4472 46
292.0638 772 8
303.0625 516 5
304.0938 6360 66
305.0963 1376 14
314.0786 1808 18
316.058 3596 37
317.0623 2980 30
318.0683 608 6
330.0767 744 7
331.0845 560 5
332.0901 96088 999
333.0929 18516 192
334.097 1712 17
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