ACCESSION: MSBNK-UFZ-UF406453
RECORD_TITLE: Flurtamone; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-0002-0192000000-b228a8942f8a0c4a048b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
134.0611 C8H8NO- 1 134.0611 -0.13
145.0271 C7H4F3- 1 145.0271 0.31
171.0326 C10H5NO2- 1 171.0326 0.29
183.0303 C9H4F3N- 1 183.0301 1.02
185.022 C9H4F3O- 1 185.022 0.14
186.0561 C11H8NO2- 1 186.0561 0.15
198.0537 C10H7F3N- 1 198.0536 0.49
214.0248 C10H5F3O2- 1 214.0247 0.48
227.068 C15H9F2- 2 227.0678 1.11
239.0199 C11H4F3NO2- 2 239.02 -0.18
245.0585 C15H8F3- 1 245.0584 0.58
247.0741 C15H10F3- 1 247.074 0.21
254.043 C12H7F3NO2- 2 254.0434 -1.88
255.0618 C16H9F2O- 1 255.0627 -3.32
259.0742 C16H10F3- 1 259.074 0.82
272.0719 C18H10NO2- 1 272.0717 0.55
273.0772 C16H10F3N- 1 273.0771 0.4
274.0611 C16H9F3O- 1 274.0611 -0.06
275.0688 C16H10F3O- 1 275.0689 -0.33
277.085 C16H12F3O- 1 277.0846 1.47
286.0849 C17H11F3N- 1 286.0849 -0.14
304.0955 C17H13F3NO- 1 304.0955 0.19
316.0594 C17H9F3NO2- 1 316.0591 0.89
317.0669 C17H10F3NO2- 1 317.0669 -0.11
332.0906 C18H13F3NO2- 1 332.0904 0.76
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
134.0611 5903.2 10
145.0271 22960.5 41
171.0326 7522.4 13
183.0303 12110.6 21
185.022 42687.5 76
186.0561 19876.9 35
198.0537 23847.4 42
214.0248 16482.3 29
227.068 12316.2 22
239.0199 6171.8 11
245.0585 5703.9 10
247.0741 557179.1 999
254.043 14533.6 26
255.0618 14912.6 26
259.0742 11214.6 20
272.0719 5744.9 10
273.0772 16115.6 28
274.0611 28738.6 51
275.0688 209904 376
277.085 6136.6 11
286.0849 19353.2 34
304.0955 134998.4 242
316.0594 22749.1 40
317.0669 116333.2 208
332.0906 27912.4 50
//
