ACCESSION: MSBNK-UFZ-UF406403
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 POSITIVE
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 24.282 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$SPLASH: splash10-0pe9-0069000000-11486503d69a1dddea2d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0543 C8H7+ 1 103.0542 0.3
105.0332 C7H5O+ 1 105.0335 -2.87
120.0807 C8H10N+ 1 120.0808 -0.32
131.0492 C9H7O+ 1 131.0491 0.52
171.0418 C9H6F3+ 1 171.0416 1.02
189.0697 C15H9+ 1 189.0699 -0.98
199.0367 C10H6F3O+ 1 199.0365 0.82
209.0761 C15H10F+ 1 209.0761 -0.01
225.016 C11H4F3O2+ 1 225.0158 0.84
227.0665 C15H9F2+ 1 227.0667 -0.93
228.0633 C11H9F3NO+ 1 228.0631 1.02
237.0712 C16H10FO+ 2 237.071 0.96
238.0478 C12H7F3NO+ 1 238.0474 1.59
247.0732 C15H10F3+ 1 247.0729 0.98
249.0889 C15H12F3+ 1 249.0886 1.21
256.0583 C12H9F3NO2+ 1 256.058 1.4
257.0775 C16H11F2O+ 2 257.0772 0.9
259.073 C16H10F3+ 1 259.0729 0.52
262.0602 C15H9F3O+ 2 262.06 0.59
269.0981 C17H14FO2+ 1 269.0972 3.07
275.068 C16H10F3O+ 1 275.0678 0.77
277.0837 C16H12F3O+ 1 277.0835 0.65
283.0565 C17H9F2O2+ 1 283.0565 0.07
288.0998 C17H13F3N+ 1 288.0995 1.12
303.0632 C17H10F3O2+ 1 303.0627 1.39
306.1102 C17H15F3NO+ 1 306.11 0.6
314.099 C18H14F2NO2+ 1 314.0987 0.85
316.0947 C18H13F3NO+ 1 316.0944 1.03
334.1052 C18H15F3NO2+ 1 334.1049 0.7
335.1089 C16H15F2N3O3+ 1 335.1076 3.77
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
103.0543 66636.6 19
105.0332 33913.9 10
120.0807 26542.4 7
131.0492 76635.5 22
171.0418 132155.7 39
189.0697 5300.7 1
199.0367 205784.2 61
209.0761 11229.3 3
225.016 179535.2 53
227.0665 8021.3 2
228.0633 35817.3 10
237.0712 45450.4 13
238.0478 29540.7 8
247.0732 599092.3 178
249.0889 64993.2 19
256.0583 282396.8 84
257.0775 1324801.6 394
259.073 10567.6 3
262.0602 5827 1
269.0981 12559.7 3
275.068 1543791.9 460
277.0837 1675644.8 499
283.0565 9996.5 2
288.0998 172180.8 51
303.0632 2357616.2 702
306.1102 2080264.1 620
314.099 214590.4 63
316.0947 346532.1 103
334.1052 3350665.2 999
335.1089 71797.7 21
//
