ACCESSION: MSBNK-Eawag-EQ360054
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-001s-0921000000-935ebbe6214f67bfc081
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
68.9957 CF3- 1 68.9958 -0.84
77.0397 C6H5- 1 77.0397 0.6
101.0397 C8H5- 1 101.0397 -0.14
102.0348 C7H4N- 1 102.0349 -0.91
116.0505 C8H6N- 1 116.0506 -0.45
117.0347 C8H5O- 1 117.0346 1.04
118.0664 C8H8N- 1 118.0662 1.25
121.0293 C7H5O2- 1 121.0295 -1.84
129.0347 C9H5O- 1 129.0346 0.87
131.0377 C8H5NO- 1 131.0377 0.52
132.0455 C8H6NO- 1 132.0455 -0.13
134.0611 C8H8NO- 1 134.0611 -0.06
142.066 C10H8N- 1 142.0662 -1.57
144.0455 C9H6NO- 1 144.0455 0.37
145.0271 C7H4F3- 1 145.0271 0.15
146.0251 C8H4NO2- 1 146.0248 2.32
146.0611 C9H8NO- 1 146.0611 -0.26
147.0455 C9H7O2- 1 147.0452 2.63
151.0236 C8H3F2N- 1 151.0239 -1.82
156.0193 C8H3F3- 1 156.0192 0.68
158.0413 C10H5FN- 1 158.0412 0.82
159.0427 C8H6F3- 1 159.0427 -0.3
160.0141 C7H3F3O- 1 160.0141 -0.11
161.022 C7H4F3O- 1 161.022 0.17
162.0561 C9H8NO2- 1 162.0561 0.11
165.0158 C9H3F2O- 1 165.0157 0.15
169.0271 C9H4F3- 1 169.0271 0.01
170.0224 C8H3F3N- 1 170.0223 0.78
171.0328 C10H5NO2- 1 171.0326 1.54
171.0428 C9H6F3- 1 171.0427 0.54
172.0405 C10H6NO2- 1 172.0404 0.86
178.0473 C10H6F2N- 1 178.0474 -0.56
182.0221 C9H3F3N- 1 182.0223 -0.92
183.0301 C9H4F3N- 1 183.0301 -0.07
184.0378 C9H5F3N- 1 184.038 -0.86
185.022 C9H4F3O- 1 185.022 -0.07
186.0559 C11H8NO2- 1 186.0561 -0.76
187.0377 C9H6F3O- 1 187.0376 0.63
187.0556 C15H7- 2 187.0553 1.26
187.0639 C11H9NO2- 1 187.0639 0.02
189.0169 C8H4F3O2- 1 189.0169 -0.09
196.0379 C10H5F3N- 1 196.038 -0.5
198.0536 C10H7F3N- 1 198.0536 0.01
199.025 C9H4F3NO- 1 199.025 -0.24
207.0615 C15H8F- 1 207.0616 -0.25
210.0538 C11H7F3N- 1 210.0536 0.68
212.0329 C10H5F3NO- 1 212.0329 0.27
214.0125 C9H3F3NO2- 1 214.0121 1.51
214.0247 C10H5F3O2- 1 214.0247 -0.15
215.0327 C10H6F3O2- 1 215.0325 0.8
215.0507 C16H7O- 2 215.0502 2.19
217.0662 C16H9O- 2 217.0659 1.57
222.0486 C15H7FO- 2 222.0486 -0.23
226.0484 C11H7F3NO- 2 226.0485 -0.36
226.0671 C14H9FNO- 2 226.0674 -1.13
227.0202 C10H4F3NO2- 1 227.02 1.23
227.0677 C15H9F2- 1 227.0678 -0.22
228.082 C17H10N- 2 228.0819 0.73
235.0564 C16H8FO- 2 235.0565 -0.11
237.0726 C16H10FO- 2 237.0721 2.16
239.0196 C11H4F3NO2- 2 239.02 -1.55
240.0279 C11H5F3NO2- 1 240.0278 0.51
242.0436 C11H7F3NO2- 1 242.0434 0.76
242.0549 C15H8F2O- 3 242.0549 0.21
245.0581 C15H8F3- 1 245.0584 -1.22
247.074 C15H10F3- 1 247.074 -0.2
248.0462 C14H7F3O- 1 248.0454 3.23
254.0431 C12H7F3NO2- 2 254.0434 -1.17
255.0511 C12H8F3NO2- 2 255.0513 -0.59
255.0629 C16H9F2O- 2 255.0627 0.84
259.0743 C16H10F3- 1 259.074 1.05
263.069 C15H10F3O- 2 263.0689 0.29
272.0724 C18H10NO2- 1 272.0717 2.53
273.0774 C16H10F3N- 1 273.0771 1.24
274.0609 C16H9F3O- 1 274.0611 -0.69
275.0691 C16H10F3O- 1 275.0689 0.72
277.0846 C16H12F3O- 1 277.0846 0.06
284.0692 C17H9F3N- 1 284.0693 -0.06
286.085 C17H11F3N- 1 286.0849 0.39
287.0689 C17H10F3O- 1 287.0689 -0.08
288.0643 C16H9F3NO- 1 288.0642 0.55
291.0638 C16H10F3O2- 1 291.0638 -0.23
292.0784 C18H11FNO2- 1 292.0779 1.47
302.0566 C17H9F3O2- 1 302.056 1.94
303.0639 C17H10F3O2- 1 303.0638 0.17
304.0957 C17H13F3NO- 1 304.0955 0.72
314.0797 C18H11F3NO- 1 314.0798 -0.33
316.059 C17H9F3NO2- 1 316.0591 -0.27
317.0668 C17H10F3NO2- 1 317.0669 -0.19
330.0748 C18H11F3NO2- 1 330.0747 0.13
331.0823 C18H12F3NO2- 1 331.0826 -0.82
332.0904 C18H13F3NO2- 1 332.0904 0.04
PK$NUM_PEAK: 92
PK$PEAK: m/z int. rel.int.
68.9957 557623.3 15
77.0397 110069.1 2
101.0397 5292262.5 143
102.0348 91985.2 2
116.0505 99111.1 2
117.0347 318927.9 8
118.0664 93803.6 2
121.0293 189106.5 5
129.0347 187202.5 5
131.0377 372078.9 10
132.0455 76294.5 2
134.0611 5298623 143
142.066 238744.1 6
144.0455 60792.7 1
145.0271 19916298 540
146.0251 58450.7 1
146.0611 263409.9 7
147.0455 188703.4 5
151.0236 104016.7 2
156.0193 741193.9 20
158.0413 198819.1 5
159.0427 980067.8 26
160.0141 487159.7 13
161.022 2212781 60
162.0561 70767.1 1
165.0158 580352.2 15
169.0271 8144335 221
170.0224 243787.6 6
171.0328 176293 4
171.0428 1809194.1 49
172.0405 96477.9 2
178.0473 491741 13
182.0221 500534.2 13
183.0301 27567764 748
184.0378 592845.8 16
185.022 36785852 999
186.0559 265112.2 7
187.0377 93815 2
187.0556 80669.4 2
187.0639 69414.8 1
189.0169 1681261.9 45
196.0379 252708.3 6
198.0536 7458453 202
199.025 105526.3 2
207.0615 1476172.5 40
210.0538 551120.2 14
212.0329 48643.3 1
214.0125 655320.9 17
214.0247 279095.6 7
215.0327 64639 1
215.0507 52305.2 1
217.0662 64236.2 1
222.0486 107930.2 2
226.0484 307447.2 8
226.0671 63151 1
227.0202 261998.3 7
227.0677 1829890.4 49
228.082 288511 7
235.0564 497051.1 13
237.0726 91882.7 2
239.0196 458246 12
240.0279 5461099 148
242.0436 79333.8 2
242.0549 241756.5 6
245.0581 499904.9 13
247.074 12345993 335
248.0462 71560 1
254.0431 920770.8 25
255.0511 192310.5 5
255.0629 719363.2 19
259.0743 543405.2 14
263.069 258583.9 7
272.0724 58247.9 1
273.0774 290507.4 7
274.0609 1091353.6 29
275.0691 1007690.8 27
277.0846 642660.2 17
284.0692 236011.3 6
286.085 2083556.8 56
287.0689 116038.3 3
288.0643 1315572.4 35
291.0638 435580.1 11
292.0784 93820.8 2
302.0566 328658.5 8
303.0639 171700.9 4
304.0957 961704.1 26
314.0797 1504555.8 40
316.059 6650908.5 180
317.0668 968009.2 26
330.0748 257619 6
331.0823 58779.5 1
332.0904 10188429 276
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