ACCESSION: MSBNK-CASMI_2016-SM843802
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8438
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)c1ccccc1)c1cccc(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$LINK: PUBCHEM
CID:91755
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.240 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 334.1044
MS$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 2.3.1
PK$SPLASH: splash10-001i-0359000000-23e84e247ea3023131ae
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0388 C4H5+ 1 53.0386 3.55
58.0289 C2H4NO+ 1 58.0287 2.71
77.0385 C6H5+ 1 77.0386 -0.37
91.0542 C7H7+ 1 91.0542 -0.26
95.0492 C6H7O+ 1 95.0491 0.12
103.0542 C8H7+ 1 103.0542 -0.03
105.0335 C7H5O+ 1 105.0335 -0.17
118.0651 C8H8N+ 1 118.0651 -0.28
120.0808 C8H10N+ 1 120.0808 -0.2
131.0491 C9H7O+ 1 131.0491 -0.27
159.0414 C8H6F3+ 1 159.0416 -1.05
171.0415 C9H6F3+ 1 171.0416 -0.64
173.0209 C8H4F3O+ 1 173.0209 0.08
178.0777 C14H10+ 1 178.0777 -0.26
188.0683 C9H9F3N+ 1 188.0682 0.88
196.0687 C14H9F+ 2 196.0683 2.31
197.021 C10H4F3O+ 1 197.0209 0.42
199.0364 C10H6F3O+ 2 199.0365 -0.76
200.0681 C10H9F3N+ 1 200.0682 -0.23
207.0605 C15H8F+ 1 207.0605 0.06
209.0762 C15H10F+ 1 209.0761 0.25
210.0524 C11H7F3N+ 1 210.0525 -0.37
214.0584 C14H8F2+ 1 214.0589 -2.17
225.0157 C11H4F3O2+ 2 225.0158 -0.21
227.0666 C15H9F2+ 1 227.0667 -0.34
228.0631 C11H9F3NO+ 1 228.0631 0.04
229.0823 C15H11F2+ 1 229.0823 -0.09
237.0712 C16H10FO+ 2 237.071 0.82
238.0469 C12H7F3NO+ 2 238.0474 -2.29
243.0263 C14H5F2O2+ 1 243.0252 4.58
246.0652 C15H9F3+ 1 246.0651 0.58
247.0729 C15H10F3+ 1 247.0729 0.05
249.0885 C15H12F3+ 1 249.0886 -0.34
255.0613 C16H9F2O+ 1 255.0616 -1.21
255.081 C16H12FO2+ 1 255.0816 -2.34
256.0578 C12H9F3NO2+ 2 256.058 -0.81
257.0427 C12H8F3O3+ 1 257.042 2.74
257.0771 C16H11F2O+ 1 257.0772 -0.68
259.0735 C16H10F3+ 1 259.0729 2.3
262.0598 C15H9F3O+ 2 262.06 -0.95
269.0979 C17H14FO2+ 1 269.0972 2.32
275.0678 C16H10F3O+ 1 275.0678 -0.26
275.0874 C16H13F2O2+ 1 275.0878 -1.36
277.0835 C16H12F3O+ 1 277.0835 0.11
278.1149 C16H15F3N+ 1 278.1151 -0.6
279.0999 C16H14F3O+ 1 279.0991 2.66
283.056 C17H9F2O2+ 1 283.0565 -1.72
286.1039 C17H14F2NO+ 2 286.1038 0.42
288.0994 C17H13F3N+ 1 288.0995 -0.3
303.0628 C17H10F3O2+ 1 303.0627 0.05
306.11 C17H15F3NO+ 1 306.11 0.02
314.098 C18H14F2NO2+ 1 314.0987 -2.19
316.0948 C18H13F3NO+ 1 316.0944 1.32
334.1049 C18H15F3NO2+ 1 334.1049 -0.04
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
53.0388 1020031.4 2
58.0289 21215622 48
77.0385 1677682.1 3
91.0542 1033501.1 2
95.0492 3819202.5 8
103.0542 9101756 20
105.0335 80836840 186
118.0651 829313.3 1
120.0808 18920904 43
131.0491 7105258.5 16
159.0414 525245.7 1
171.0415 6397029.5 14
173.0209 901694 2
178.0777 35624876 82
188.0683 706241.4 1
196.0687 1424594 3
197.021 3912868.2 9
199.0364 3643446.8 8
200.0681 719573.9 1
207.0605 7002057.5 16
209.0762 4389943.5 10
210.0524 896289.3 2
214.0584 529966.1 1
225.0157 6865008 15
227.0666 31868426 73
228.0631 2505318 5
229.0823 2754569.8 6
237.0712 2471255 5
238.0469 1051062.2 2
243.0263 2350306.5 5
246.0652 1600522.5 3
247.0729 168124464 387
249.0885 2036399.8 4
255.0613 853521.1 1
255.081 629605.8 1
256.0578 4198822.5 9
257.0427 500400.2 1
257.0771 5547316 12
259.0735 968418.6 2
262.0598 716880.8 1
269.0979 1009319.5 2
275.0678 37922488 87
275.0874 6561772 15
277.0835 10431531 24
278.1149 1150707.4 2
279.0999 1282158.1 2
283.056 646916.5 1
286.1039 1915219.8 4
288.0994 4066244 9
303.0628 36640364 84
306.11 27178558 62
314.098 1067635.9 2
316.0948 3149966 7
334.1049 433662720 999
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