ACCESSION: MSBNK-Athens_Univ-AU231860
RECORD_TITLE: Flurtamone; LC-ESI-QTOF; MS2; CE: 40 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 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$CHROMATOGRAPHY: RETENTION_TIME 9.136 min
AC$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 332.0905
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$SPLASH: splash10-001a-0921000000-9f13297f2b388a1bd0fe
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
131.0377 C8H5NO- 2 131.0377 0.02
134.0603 C8H8NO- 2 134.0611 -6.35
137.0254 C10H3N- 3 137.0271 -12.49
143.0191 C6H3F2NO- 3 143.0188 1.76
145.0091 C9H2FO- 3 145.0095 -2.89
145.0268 C7H4F3- 2 145.0271 -1.55
146.0287 C6[13]CH4F3- 1 146.0299 -8.22
149.0195 C9H3F2- 2 149.0208 -8.91
156.0188 C8H3F3- 2 156.0192 -2.78
158.0407 C10H5FN- 4 158.0412 -2.64
159.0444 C10H7O2- 2 159.0452 -4.73
160.0118 C10H2F2- 2 160.013 -7.33
161.0213 C10H3F2- 2 161.0208 3.12
162.0268 C10H4F2- 2 162.0287 -11.24
163.0233 C9H3F2N- 3 163.0239 -3.6
165.0153 C6H4F3O2- 3 165.0169 -9.74
166.0204 C5[13]CH4F3O2- 1 166.0197 4.39
169.0263 C9H4F3- 2 169.0271 -4.49
170.0304 C8[13]CH4F3- 1 170.0299 3.3
171.0416 C9H6F3- 2 171.0427 -6.6
182.0217 C9H3F3N- 4 182.0223 -3.27
183.0301 C11H5NO2- 3 183.0326 -13.32
184.0347 C10[13]CH5NO2- 1 184.0354 -3.93
185.0214 C12H3F2- 2 185.0208 3.19
186.0248 C11[13]CH3F2- 1 186.0236 6.51
186.0575 C11H8NO2- 2 186.0561 7.79
187.0302 C10[13]C2H3F2- 1 187.027 16.91
189.0163 C14H2F- 3 189.0146 9.23
190.0189 C13[13]CH2F- 1 190.0174 8.03
196.037 C10H5F3N- 4 196.038 -4.7
198.0526 C10H7F3N- 4 198.0536 -5.09
199.0568 C9[13]CH7F3N- 1 199.0564 1.85
207.0601 C15H8F- 3 207.0616 -6.83
210.0525 C11H7F3N- 5 210.0536 -5.11
214.0122 C9H3F3NO2- 3 214.0121 0.45
215.03 C16H4F- 3 215.0303 -0.98
215.0415 C12H6FNO2- 2 215.0388 12.43
226.046 C14H6F2N- 4 226.0474 -6.29
227.0192 C13H3F2NO- 4 227.0188 1.88
227.0662 C15H9F2- 2 227.0678 -6.96
228.0772 C12H11F3O- 3 228.0767 1.96
235.0561 C16H8FO- 3 235.0565 -1.43
239.0219 C11H4F3NO2- 3 239.02 8.02
240.0275 C17H3FN- 4 240.0255 8.37
241.0284 C16[13]CH3FN- 1 241.0283 0.3
242.042 C14H6F2NO- 4 242.0423 -1.1
242.0554 C15H8F2O- 4 242.0549 2.35
245.0536 C15H8F3- 2 245.0584 -19.38
247.0735 C15H10F3- 2 247.074 -2.11
248.0779 C14[13]CH10F3- 1 248.0768 4.26
254.0423 C15H6F2NO- 4 254.0423 0.11
255.0476 C18H6FN- 5 255.049 -5.48
255.0625 C16H9F2O- 2 255.0627 -0.86
259.0751 C16H10F3- 4 259.074 4.02
263.0634 C18H9F2- 2 263.0678 -16.5
263.0724 C15H10F3O- 4 263.0689 13.26
274.0615 C16H9F3O- 2 274.0611 1.61
275.0688 C16H10F3O- 2 275.0689 -0.58
277.0842 C16H12F3O- 2 277.0846 -1.29
284.0753 C17H9F3N- 2 284.0693 21.17
286.0827 C17H12F2O2- 2 286.0811 5.79
287.0903 C17H13F2O2- 2 287.0889 4.86
288.0637 C16H9F3NO- 1 288.0642 -1.69
291.06 C16H10F3O2- 1 291.0638 -13.18
292.0678 C16H11F3O2- 1 292.0717 -13.08
302.0455 C16H7F3NO2- 1 302.0434 6.97
304.0966 C17H13F3NO- 1 304.0955 3.61
314.0768 C18H11F3NO- 1 314.0798 -9.49
315.0866 C17[13]CH11F3NO- 1 315.0826 12.63
316.0571 C17H9F3NO2- 1 316.0591 -6.35
317.0661 C16[13]CH9F3NO2- 1 317.0619 13.16
330.0739 C18H11F3NO2- 1 330.0747 -2.53
332.0889 C18H13F3NO2- 1 332.0904 -4.4
333.0918 C17[13]CH13F3NO2- 1 333.0932 -4.26
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
131.0377 344 7
134.0603 1956 41
137.0254 336 7
143.0191 328 7
145.0091 1460 31
145.0268 12736 272
146.0287 1324 28
149.0195 436 9
156.0188 2888 61
158.0407 408 8
159.0444 688 14
160.0118 524 11
161.0213 3288 70
162.0268 748 16
163.0233 744 15
165.0153 2568 55
166.0204 312 6
169.0263 10600 227
170.0304 1344 28
171.0416 1216 26
182.0217 2968 63
183.0301 31548 675
184.0347 3456 74
185.0214 46644 999
186.0248 4276 91
186.0575 320 6
187.0302 512 10
189.0163 2792 59
190.0189 552 11
196.037 360 7
198.0526 6856 146
199.0568 804 17
207.0601 1192 25
210.0525 720 15
214.0122 1288 27
215.03 436 9
215.0415 324 6
226.046 348 7
227.0192 1268 27
227.0662 2196 47
228.0772 556 11
235.0561 516 11
239.0219 440 9
240.0275 7516 160
241.0284 1048 22
242.042 480 10
242.0554 312 6
245.0536 384 8
247.0735 6916 148
248.0779 1380 29
254.0423 720 15
255.0476 656 14
255.0625 792 16
259.0751 344 7
263.0634 512 10
263.0724 488 10
274.0615 708 15
275.0688 1008 21
277.0842 612 13
284.0753 324 6
286.0827 1240 26
287.0903 592 12
288.0637 2072 44
291.06 1364 29
292.0678 500 10
302.0455 348 7
304.0966 820 17
314.0768 1320 28
315.0866 312 6
316.0571 5956 127
317.0661 1852 39
330.0739 308 6
332.0889 6712 143
333.0918 1604 34
//
