ACCESSION: MSBNK-Eawag-EQ360053
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 332.0898
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0904
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$SPLASH: splash10-001j-0449000000-894cc584e510f6798817
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9957 CF3- 1 68.9958 -0.55
101.0396 C8H5- 1 101.0397 -0.73
121.0295 C7H5O2- 1 121.0295 0.06
129.0347 C9H5O- 1 129.0346 1.1
131.0377 C8H5NO- 1 131.0377 0.67
132.0455 C8H6NO- 1 132.0455 -0.13
134.0611 C8H8NO- 1 134.0611 -0.13
142.0662 C10H8N- 1 142.0662 -0.37
145.0271 C7H4F3- 1 145.0271 -0.06
146.0611 C9H8NO- 1 146.0611 -0.12
159.0427 C8H6F3- 1 159.0427 -0.05
161.0222 C7H4F3O- 1 161.022 1.35
162.056 C9H8NO2- 1 162.0561 -0.38
169.027 C9H4F3- 1 169.0271 -0.11
171.0328 C10H5NO2- 1 171.0326 1.54
171.0427 C9H6F3- 1 171.0427 0.07
178.0473 C10H6F2N- 1 178.0474 -0.16
183.03 C9H4F3N- 1 183.0301 -0.67
184.0379 C9H5F3N- 1 184.038 -0.2
185.0219 C9H4F3O- 1 185.022 -0.39
186.056 C11H8NO2- 1 186.0561 -0.12
187.064 C11H9NO2- 1 187.0639 0.66
189.0167 C8H4F3O2- 1 189.0169 -1.05
198.0536 C10H7F3N- 1 198.0536 -0.09
207.0615 C15H8F- 1 207.0616 -0.49
210.0537 C11H7F3N- 1 210.0536 0.39
214.0249 C10H5F3O2- 1 214.0247 0.83
226.0486 C11H7F3NO- 1 226.0485 0.26
227.0679 C15H9F2- 2 227.0678 0.35
228.082 C17H10N- 2 228.0819 0.64
235.0562 C16H8FO- 1 235.0565 -1.3
237.0723 C16H10FO- 2 237.0721 0.73
239.02 C11H4F3NO2- 2 239.02 0.16
240.0278 C11H5F3NO2- 2 240.0278 0.18
245.0582 C15H8F3- 1 245.0584 -0.77
247.074 C15H10F3- 1 247.074 0.13
248.0454 C14H7F3O- 2 248.0454 -0.31
254.0434 C12H7F3NO2- 2 254.0434 -0.18
255.0513 C12H8F3NO2- 2 255.0513 -0.01
255.0629 C16H9F2O- 2 255.0627 0.96
259.0738 C16H10F3- 1 259.074 -0.84
263.0691 C15H10F3O- 2 263.0689 0.52
272.0717 C18H10NO2- 1 272.0717 -0.04
273.0771 C16H10F3N- 1 273.0771 -0.08
274.061 C16H9F3O- 1 274.0611 -0.36
275.0688 C16H10F3O- 1 275.0689 -0.38
277.0845 C16H12F3O- 1 277.0846 -0.26
286.0848 C17H11F3N- 1 286.0849 -0.38
288.0633 C16H9F3NO- 1 288.0642 -3.06
291.0638 C16H10F3O2- 1 291.0638 -0.1
292.0788 C18H11FNO2- 1 292.0779 2.84
302.0563 C17H9F3O2- 1 302.056 0.92
303.0643 C17H10F3O2- 1 303.0638 1.69
304.0955 C17H13F3NO- 1 304.0955 0.12
314.0798 C18H11F3NO- 1 314.0798 -0.2
316.059 C17H9F3NO2- 1 316.0591 -0.27
317.0668 C17H10F3NO2- 1 317.0669 -0.29
330.0747 C18H11F3NO2- 1 330.0747 -0.23
331.0823 C18H12F3NO2- 1 331.0826 -0.82
332.0906 C18H13F3NO2- 1 332.0904 0.52
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
68.9957 424142.9 3
101.0396 3219045 26
121.0295 226463.3 1
129.0347 246019.3 2
131.0377 257970.1 2
132.0455 128118.4 1
134.0611 6825193.5 56
142.0662 193326.6 1
145.0271 13074644 108
146.0611 525163.1 4
159.0427 1041559.6 8
161.0222 496356.5 4
162.056 485978.4 4
169.027 3314978 27
171.0328 544462.2 4
171.0427 2058068.5 17
178.0473 565297.2 4
183.03 7998477 66
184.0379 236258.4 1
185.0219 15871268 131
186.056 2022843.1 16
187.064 299784.5 2
189.0167 698449.2 5
198.0536 17171596 141
207.0615 967119.2 7
210.0537 732803.1 6
214.0249 514383.6 4
226.0486 449292 3
227.0679 2180610.2 18
228.082 317358.6 2
235.0562 431049 3
237.0723 205083.2 1
239.02 822247 6
240.0278 1492878.4 12
245.0582 616575.9 5
247.074 47774276 395
248.0454 218637.3 1
254.0434 1498503.9 12
255.0513 1214517 10
255.0629 1251651.1 10
259.0738 700758.6 5
263.0691 241001.6 1
272.0717 246297.9 2
273.0771 851937.1 7
274.061 2189765.8 18
275.0688 5700903.5 47
277.0845 2059846.5 17
286.0848 2017973.9 16
288.0633 455328 3
291.0638 1406195 11
292.0788 126078.9 1
302.0563 250091.1 2
303.0643 416916.2 3
304.0955 8698982 71
314.0798 1316666.4 10
316.059 3376249.2 27
317.0668 4222789 34
330.0747 576376.6 4
331.0823 660674.8 5
332.0906 120817288 999
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