ACCESSION: MSBNK-UFZ-UF406454
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
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 24.285 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 212.9994
MS$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 2.2.1
PK$SPLASH: splash10-0002-0192000000-69bf6e9dd501591c7d39
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0612 C8H8NO- 1 134.0611 0.67
145.0272 C7H4F3- 1 145.0271 0.84
171.0322 C10H5NO2- 1 171.0326 -2.3
183.0302 C9H4F3N- 1 183.0301 0.1
185.022 C9H4F3O- 1 185.022 0.22
186.0562 C11H8NO2- 1 186.0561 0.97
198.0538 C10H7F3N- 1 198.0536 0.87
214.0246 C10H5F3O2- 2 214.0247 -0.44
227.0681 C15H9F2- 2 227.0678 1.58
239.0201 C11H4F3NO2- 1 239.02 0.52
245.0583 C15H8F3- 1 245.0584 -0.36
247.074 C15H10F3- 1 247.074 0.15
254.043 C12H7F3NO2- 2 254.0434 -1.76
255.0619 C16H9F2O- 1 255.0627 -3.2
259.0743 C16H10F3- 1 259.074 0.94
272.0728 C18H10NO2- 1 272.0717 4.14
273.0766 C16H10F3N- 1 273.0771 -1.72
274.061 C16H9F3O- 1 274.0611 -0.28
275.0689 C16H10F3O- 1 275.0689 -0.22
277.0844 C16H12F3O- 1 277.0846 -0.74
286.0845 C17H11F3N- 1 286.0849 -1.32
304.0955 C17H13F3NO- 1 304.0955 -0.01
316.0588 C17H9F3NO2- 1 316.0591 -1.05
317.0667 C17H10F3NO2- 1 317.0669 -0.6
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
134.0612 3338 7
145.0272 13182.2 27
171.0322 4625.8 9
183.0302 9781.4 20
185.022 32811.9 69
186.0562 19312.8 40
198.0538 20378.5 42
214.0246 5335.2 11
227.0681 9224.6 19
239.0201 5075 10
245.0583 3149.1 6
247.074 474727.5 999
254.043 10215.5 21
255.0619 12732.9 26
259.0743 7226.1 15
272.0728 2871.6 6
273.0766 7871.4 16
274.061 16078.6 33
275.0689 181126.7 381
277.0844 3977.9 8
286.0845 12664.5 26
304.0955 118501.3 249
316.0588 7603.2 16
317.0667 72803.6 153
//
