ACCESSION: MSBNK-UFZ-UF406401
RECORD_TITLE: Flurtamone; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4064
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$EXACT_MASS: 333.0977
CH$SMILES: CNC1=C(C(=O)C(O1)C1=CC=CC=C1)C1=CC=CC(=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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 24.282 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 304.121
MS$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 2.2.1
PK$SPLASH: splash10-0002-0390000000-2ad5a1895c5e8e261c82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0386 C6H5+ 1 77.0386 -0.28
91.0543 C7H7+ 1 91.0542 0.38
103.0543 C8H7+ 1 103.0542 0.38
105.0335 C7H5O+ 1 105.0335 -0.19
118.0653 C8H8N+ 1 118.0651 1.08
120.0808 C8H10N+ 1 120.0808 0.19
131.0491 C9H7O+ 1 131.0491 -0.18
159.0415 C8H6F3+ 1 159.0416 -0.92
165.07 C13H9+ 1 165.0699 1.01
167.0306 C9H5F2O+ 1 167.0303 1.81
171.0418 C9H6F3+ 1 171.0416 1.02
173.021 C8H4F3O+ 1 173.0209 0.65
178.0777 C14H10+ 1 178.0777 0.15
180.0616 C10H8F2N+ 1 180.0619 -1.85
180.0934 C14H12+ 1 180.0934 0.26
188.0683 C9H9F3N+ 1 188.0682 0.48
189.0704 C15H9+ 2 189.0699 2.82
196.0684 C14H9F+ 1 196.0683 0.78
197.0211 C10H4F3O+ 1 197.0209 0.95
199.0366 C10H6F3O+ 1 199.0365 0.59
207.0606 C15H8F+ 2 207.0605 0.91
209.0763 C15H10F+ 2 209.0761 1.09
210.0529 C11H7F3N+ 1 210.0525 1.8
214.0592 C14H8F2+ 2 214.0589 1.44
225.016 C11H4F3O2+ 1 225.0158 0.9
227.0668 C15H9F2+ 2 227.0667 0.41
229.0825 C15H11F2+ 2 229.0823 0.91
237.0712 C16H10FO+ 2 237.071 0.96
238.048 C12H7F3NO+ 1 238.0474 2.43
246.0649 C15H9F3+ 1 246.0651 -0.62
247.073 C15H10F3+ 1 247.0729 0.37
248.0762 C10H11F3N2O2+ 2 248.0767 -1.94
249.0887 C15H12F3+ 1 249.0886 0.6
255.0617 C16H9F2O+ 2 255.0616 0.49
256.0582 C12H9F3NO2+ 1 256.058 0.68
257.0775 C16H11F2O+ 2 257.0772 0.9
259.073 C16H10F3+ 1 259.0729 0.52
262.0598 C15H9F3O+ 2 262.06 -0.93
275.0679 C16H10F3O+ 1 275.0678 0.44
276.0718 C11H11F3N2O3+ 2 276.0716 0.8
277.0837 C16H12F3O+ 1 277.0835 0.87
283.0563 C17H9F2O2+ 1 283.0565 -0.69
286.1042 C17H14F2NO+ 2 286.1038 1.47
288.0998 C17H13F3N+ 1 288.0995 1.12
303.0631 C17H10F3O2+ 1 303.0627 1.29
304.0665 C15H10F2N2O3+ 1 304.0654 3.77
306.1103 C17H15F3NO+ 1 306.11 0.9
307.1132 C15H15F2N3O2+ 1 307.1127 1.76
314.0994 C18H14F2NO2+ 1 314.0987 2.11
316.0946 C18H13F3NO+ 1 316.0944 0.74
334.105 C18H15F3NO2+ 1 334.1049 0.06
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
77.0386 17149.8 10
91.0543 3777.2 2
103.0543 49346.2 31
105.0335 445489.8 283
118.0653 6467.1 4
120.0808 143667.1 91
131.0491 11262.9 7
159.0415 5014.1 3
165.07 2866.2 1
167.0306 3392 2
171.0418 46771 29
173.021 6243.7 3
178.0777 217146.1 138
180.0616 2049.2 1
180.0934 2417.7 1
188.0683 6900.7 4
189.0704 2405.1 1
196.0684 9082.5 5
197.0211 24450.8 15
199.0366 11177.8 7
207.0606 42030.8 26
209.0763 28091.9 17
210.0529 4628.5 2
214.0592 3608.1 2
225.016 54646.9 34
227.0668 227316.1 144
229.0825 24973.1 15
237.0712 13166.9 8
238.048 6253.1 3
246.0649 5593.6 3
247.073 1569477 999
248.0762 104218.5 66
249.0887 11216.6 7
255.0617 9665.3 6
256.0582 8049.8 5
257.0775 36190.4 23
259.073 12180 7
262.0598 5278.1 3
275.0679 126564.4 80
276.0718 7215.4 4
277.0837 7126.9 4
283.0563 2704.1 1
286.1042 14543.5 9
288.0998 22711.2 14
303.0631 49623.8 31
304.0665 3925.3 2
306.1103 45411.5 28
307.1132 4381.2 2
314.0994 4217.6 2
316.0946 7701 4
334.105 14289.3 9
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