ACCESSION: MSBNK-Eawag-EQ360004
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 334.1042
MS$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$SPLASH: splash10-056s-0790000000-08b77570e79803c277d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
51.0229 C4H3+ 1 51.0229 -0.52
53.0386 C4H5+ 1 53.0386 0.44
58.0288 C2H4NO+ 1 58.0287 0.17
77.0385 C6H5+ 1 77.0386 -1.51
81.0335 C5H5O+ 1 81.0335 0.23
91.0542 C7H7+ 1 91.0542 -0.07
95.0491 C6H7O+ 1 95.0491 -0.01
103.0542 C8H7+ 1 103.0542 0.23
105.0335 C7H5O+ 1 105.0335 0.18
118.0651 C8H8N+ 1 118.0651 -0.13
120.0808 C8H10N+ 1 120.0808 0.29
131.0491 C9H7O+ 1 131.0491 0.07
131.073 C9H9N+ 1 131.073 0.22
151.0353 C9H5F2+ 1 151.0354 -0.68
152.0614 C12H8+ 1 152.0621 -4.61
159.0417 C8H6F3+ 1 159.0416 0.68
165.0699 C13H9+ 1 165.0699 0.2
167.0302 C9H5F2O+ 1 167.0303 -0.58
169.0262 C9H4F3+ 1 169.026 1.18
171.0416 C9H6F3+ 1 171.0416 0.17
173.021 C8H4F3O+ 1 173.0209 0.49
178.0777 C14H10+ 1 178.0777 0.1
179.0856 C14H11+ 1 179.0855 0.19
180.062 C10H8F2N+ 1 180.0619 0.38
180.0935 C14H12+ 1 180.0934 0.6
181.0649 C13H9O+ 1 181.0648 0.43
183.0417 C10H6F3+ 1 183.0416 0.32
183.0607 C13H8F+ 2 183.0605 1.34
185.0446 C9H6F3N+ 1 185.0447 -0.51
186.0524 C9H7F3N+ 1 186.0525 -0.75
188.0683 C9H9F3N+ 1 188.0682 0.69
189.0698 C15H9+ 1 189.0699 -0.51
190.0779 C15H10+ 1 190.0777 0.78
191.0858 C15H11+ 2 191.0855 1.69
195.0252 C10H5F2O2+ 1 195.0252 -0.01
196.0684 C14H9F+ 1 196.0683 0.51
197.0209 C10H4F3O+ 1 197.0209 0.33
198.0527 C10H7F3N+ 1 198.0525 1.11
199.0366 C10H6F3O+ 1 199.0365 0.32
200.0682 C10H9F3N+ 1 200.0682 0.35
201.0511 C13H7F2+ 1 201.051 0.13
204.081 C15H10N+ 2 204.0808 1.05
206.0731 C15H10O+ 2 206.0726 2.35
207.0606 C15H8F+ 2 207.0605 0.65
209.0762 C15H10F+ 2 209.0761 0.65
210.0524 C11H7F3N+ 1 210.0525 -0.57
214.0588 C14H8F2+ 1 214.0589 -0.22
215.0667 C14H9F2+ 1 215.0667 -0.06
218.0965 C16H12N+ 2 218.0964 0.34
225.0159 C11H4F3O2+ 1 225.0158 0.35
226.0593 C15H8F2+ 2 226.0589 2
227.0668 C15H9F2+ 2 227.0667 0.34
228.0632 C11H9F3NO+ 1 228.0631 0.72
229.0823 C15H11F2+ 2 229.0823 0.07
233.0588 C16H9O2+ 1 233.0597 -4.1
234.0651 C14H9F3+ 1 234.0651 0.23
237.071 C16H10FO+ 2 237.071 0.09
238.0474 C12H7F3NO+ 2 238.0474 0.02
239.0666 C16H9F2+ 1 239.0667 -0.39
243.0265 C11H6F3O3+ 1 243.0264 0.51
246.0651 C15H9F3+ 1 246.0651 0.1
247.0729 C15H10F3+ 1 247.0729 0.16
249.0886 C15H12F3+ 1 249.0886 0.15
255.0619 C16H9F2O+ 2 255.0616 1.11
256.0577 C12H9F3NO2+ 2 256.058 -1.09
257.0771 C16H11F2O+ 2 257.0772 -0.5
258.1092 C16H14F2N+ 2 258.1089 1.11
259.0732 C16H10F3+ 1 259.0729 0.96
262.0602 C15H9F3O+ 1 262.06 0.64
265.084 C15H12F3O+ 1 265.0835 1.79
268.0928 C17H12F2N+ 1 268.0932 -1.72
273.0758 C16H10F3N+ 1 273.076 -0.83
275.0678 C16H10F3O+ 1 275.0678 0.01
275.0869 C16H13F2O2+ 1 275.0878 -3.32
278.1154 C16H15F3N+ 1 278.1151 1.18
279.0994 C16H14F3O+ 1 279.0991 0.95
283.0562 C17H9F2O2+ 1 283.0565 -1.24
286.1037 C17H14F2NO+ 2 286.1038 -0.51
288.0994 C17H13F3N+ 1 288.0995 -0.28
303.0629 C17H10F3O2+ 1 303.0627 0.39
306.11 C17H15F3NO+ 1 306.11 0.05
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
51.0229 655294.9 1
53.0386 3650734.8 10
58.0288 42569836 128
77.0385 8973942 27
81.0335 440392.1 1
91.0542 2975050.2 8
95.0491 11856005 35
103.0542 23180790 69
105.0335 195728496 589
118.0651 2975844.8 8
120.0808 45610708 137
131.0491 2796477.2 8
131.073 1292695 3
151.0353 2406492.2 7
152.0614 402483.6 1
159.0417 2660116.2 8
165.0699 2304980.5 6
167.0302 1747555.9 5
169.0262 1011536.9 3
171.0416 16822664 50
173.021 2067796.9 6
178.0777 201024336 605
179.0856 1676316.9 5
180.062 996410.7 3
180.0935 1316690.8 3
181.0649 958870.3 2
183.0417 518683.3 1
183.0607 584565.1 1
185.0446 916890.1 2
186.0524 921509.5 2
188.0683 2128351 6
189.0698 1827753.4 5
190.0779 530858.3 1
191.0858 836806.2 2
195.0252 672693.1 2
196.0684 7434154 22
197.0209 15810656 47
198.0527 475401.6 1
199.0366 2873103.8 8
200.0682 1954512.8 5
201.0511 1067855 3
204.081 543089.8 1
206.0731 728227.9 2
207.0606 37844732 113
209.0762 11669919 35
210.0524 2308618.2 6
214.0588 2849421.2 8
215.0667 993092.6 2
218.0965 749187.9 2
225.0159 8760944 26
226.0593 500975.9 1
227.0668 169876768 511
228.0632 3915708.8 11
229.0823 6846136.5 20
233.0588 1249356.2 3
234.0651 821900.7 2
237.071 3805681.8 11
238.0474 569524.4 1
239.0666 736494.6 2
243.0265 1913138.1 5
246.0651 6287428.5 18
247.0729 331744320 999
249.0886 852321.5 2
255.0619 3329239.5 10
256.0577 580068.3 1
257.0771 4329674 13
258.1092 634817.4 1
259.0732 2789294.2 8
262.0602 1743046 5
265.084 514133.8 1
268.0928 413002.3 1
273.0758 459193.3 1
275.0678 21164372 63
275.0869 1281746.8 3
278.1154 1644469.8 4
279.0994 550614.9 1
283.0562 985619.2 2
286.1037 1319761.6 3
288.0994 3647821.2 10
303.0629 2100381.2 6
306.11 1784531.4 5
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