ACCESSION: MSBNK-Eawag-EQ360003
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 334.1042
MS$FOCUSED_ION: PRECURSOR_M/Z 334.1049
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$SPLASH: splash10-0002-0391000000-97a5800e04435848fe24
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -0.88
58.0288 C2H4NO+ 1 58.0287 0.17
77.0383 C6H5+ 1 77.0386 -3.46
91.0541 C7H7+ 1 91.0542 -0.95
95.0492 C6H7O+ 1 95.0491 0.2
103.0542 C8H7+ 1 103.0542 0.23
105.0335 C7H5O+ 1 105.0335 0.18
118.0651 C8H8N+ 1 118.0651 0.12
120.0808 C8H10N+ 1 120.0808 0.37
131.0492 C9H7O+ 1 131.0491 0.3
159.0418 C8H6F3+ 1 159.0416 1.44
165.0699 C13H9+ 1 165.0699 0.26
167.0304 C9H5F2O+ 1 167.0303 0.67
171.0416 C9H6F3+ 1 171.0416 0.17
173.021 C8H4F3O+ 1 173.0209 0.66
178.0777 C14H10+ 1 178.0777 -0.07
179.0857 C14H11+ 1 179.0855 0.86
180.0935 C14H12+ 1 180.0934 0.71
188.068 C9H9F3N+ 1 188.0682 -0.59
189.0698 C15H9+ 1 189.0699 -0.46
191.086 C15H11+ 2 191.0855 2.32
196.0686 C14H9F+ 2 196.0683 1.43
197.0208 C10H4F3O+ 1 197.0209 -0.33
199.0366 C10H6F3O+ 1 199.0365 0.17
200.068 C10H9F3N+ 1 200.0682 -0.9
206.0726 C15H10O+ 1 206.0726 -0.32
207.0604 C15H8F+ 1 207.0605 -0.07
209.0762 C15H10F+ 2 209.0761 0.69
210.0521 C11H7F3N+ 1 210.0525 -2.19
214.059 C14H8F2+ 2 214.0589 0.48
219.1046 C16H13N+ 2 219.1043 1.78
225.0159 C11H4F3O2+ 1 225.0158 0.49
227.0667 C15H9F2+ 1 227.0667 0.03
228.0632 C11H9F3NO+ 1 228.0631 0.55
229.0824 C15H11F2+ 2 229.0823 0.47
233.0594 C16H9O2+ 1 233.0597 -1.36
234.0659 C14H9F3+ 1 234.0651 3.48
237.0712 C16H10FO+ 2 237.071 0.93
238.0475 C12H7F3NO+ 2 238.0474 0.19
243.0265 C11H6F3O3+ 1 243.0264 0.55
246.0652 C15H9F3+ 1 246.0651 0.62
247.073 C15H10F3+ 1 247.0729 0.24
249.0886 C15H12F3+ 1 249.0886 0.03
255.0617 C16H9F2O+ 2 255.0616 0.4
255.0811 C16H12FO2+ 1 255.0816 -2.09
256.058 C12H9F3NO2+ 2 256.058 -0.04
257.0772 C16H11F2O+ 2 257.0772 -0.03
258.1089 C16H14F2N+ 2 258.1089 0.26
259.0731 C16H10F3+ 1 259.0729 0.84
262.0596 C15H9F3O+ 2 262.06 -1.34
265.0837 C15H12F3O+ 1 265.0835 0.73
268.0934 C17H12F2N+ 2 268.0932 0.55
275.0679 C16H10F3O+ 1 275.0678 0.23
275.0874 C16H13F2O2+ 1 275.0878 -1.32
277.0834 C16H12F3O+ 1 277.0835 -0.17
278.1154 C16H15F3N+ 1 278.1151 0.97
279.0989 C16H14F3O+ 1 279.0991 -0.67
283.0565 C17H9F2O2+ 1 283.0565 -0.04
286.1038 C17H14F2NO+ 2 286.1038 0.15
288.0995 C17H13F3N+ 1 288.0995 0.17
303.0629 C17H10F3O2+ 1 303.0627 0.39
306.1101 C17H15F3NO+ 1 306.11 0.15
314.0983 C18H14F2NO2+ 1 314.0987 -1.18
316.0943 C18H13F3NO+ 1 316.0944 -0.27
334.105 C18H15F3NO2+ 1 334.1049 0.12
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
53.0385 921041.5 1
58.0288 44906396 90
77.0383 2502316.8 5
91.0541 1816482.4 3
95.0492 2981820.8 5
103.0542 21179018 42
105.0335 184720448 370
118.0651 1364075.8 2
120.0808 43013040 86
131.0492 12854602 25
159.0418 1543910.2 3
165.0699 740487.3 1
167.0304 696778.5 1
171.0416 17001446 34
173.021 1680299.5 3
178.0777 26682348 53
179.0857 634060.9 1
180.0935 520347 1
188.068 1176678.4 2
189.0698 656590.4 1
191.086 831089.2 1
196.0686 1451680.6 2
197.0208 3630087.2 7
199.0366 6890424.5 13
200.068 1807513.2 3
206.0726 512570.5 1
207.0604 5850664 11
209.0762 9766671 19
210.0521 1145838.2 2
214.059 721830.2 1
219.1046 533063.2 1
225.0159 21260254 42
227.0667 27712938 55
228.0632 6095335 12
229.0824 8317696 16
233.0594 1304847.1 2
234.0659 608153.1 1
237.0712 6019828.5 12
238.0475 3860199 7
243.0265 4138661.5 8
246.0652 889422.4 1
247.073 498114656 999
249.0886 6875978 13
255.0617 2771693.8 5
255.0811 737501.4 1
256.058 7123728 14
257.0772 21034896 42
258.1089 686852.9 1
259.0731 2585180 5
262.0596 1530717.9 3
265.0837 1000837.7 2
268.0934 546275.7 1
275.0679 72206984 144
275.0874 6487217 13
277.0834 7496067.5 15
278.1154 3075997 6
279.0989 900849.9 1
283.0565 1096826.8 2
286.1038 8076088.5 16
288.0995 10735215 21
303.0629 53610948 107
306.1101 37853280 75
314.0983 2372741.2 4
316.0943 3870910.5 7
334.105 23812066 47
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