ACCESSION: MSBNK-UFZ-UF406404
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 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 24.282 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$SPLASH: splash10-0pdi-0097000000-92cc43251a27fac12e18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
103.0543 C8H7+ 1 103.0542 0.38
105.0333 C7H5O+ 1 105.0335 -1.57
120.0808 C8H10N+ 1 120.0808 0.19
131.0492 C9H7O+ 1 131.0491 0.17
159.0419 C8H6F3+ 1 159.0416 1.67
171.0417 C9H6F3+ 1 171.0416 0.75
178.0771 C14H10+ 1 178.0777 -3.62
199.0367 C10H6F3O+ 1 199.0365 0.66
209.0762 C15H10F+ 2 209.0761 0.5
225.016 C11H4F3O2+ 1 225.0158 0.9
228.0633 C11H9F3NO+ 1 228.0631 1.08
229.0823 C15H11F2+ 1 229.0823 -0.02
237.0712 C16H10FO+ 2 237.071 0.83
238.0478 C12H7F3NO+ 1 238.0474 1.72
247.0732 C15H10F3+ 1 247.0729 0.98
248.0769 C10H11F3N2O2+ 1 248.0767 0.77
249.0888 C15H12F3+ 1 249.0886 1.09
255.0618 C16H9F2O+ 2 255.0616 0.61
256.0583 C12H9F3NO2+ 1 256.058 1.16
257.0774 C16H11F2O+ 2 257.0772 0.78
259.073 C16H10F3+ 1 259.0729 0.4
262.0595 C15H9F3O+ 2 262.06 -1.97
269.0982 C17H14FO2+ 1 269.0972 3.52
275.068 C16H10F3O+ 1 275.0678 0.77
276.0717 C11H11F3N2O3+ 2 276.0716 0.14
277.0837 C16H12F3O+ 1 277.0835 0.65
283.0576 C17H9F2O2+ 1 283.0565 3.95
286.1041 C17H14F2NO+ 2 286.1038 1.15
288.0998 C17H13F3N+ 1 288.0995 1.34
303.0631 C17H10F3O2+ 1 303.0627 1.29
304.0663 C15H10F2N2O3+ 1 304.0654 3.06
306.1101 C17H15F3NO+ 1 306.11 0.4
307.1135 C15H15F2N3O2+ 1 307.1127 2.66
314.0989 C18H14F2NO2+ 1 314.0987 0.75
316.0946 C18H13F3NO+ 1 316.0944 0.74
335.1092 C16H15F2N3O3+ 1 335.1076 4.68
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
103.0543 110081.6 30
105.0333 53884.7 15
120.0808 45536.2 12
131.0492 134827.4 37
159.0419 8197.6 2
171.0417 228017.4 63
178.0771 12436.9 3
199.0367 341358.3 95
209.0762 20496.6 5
225.016 300948.7 83
228.0633 48085.2 13
229.0823 31264.5 8
237.0712 79000.1 22
238.0478 47292.7 13
247.0732 1034763.2 288
248.0769 20891.1 5
249.0888 99052.2 27
255.0618 7091.4 1
256.0583 413878.8 115
257.0774 2046785.8 570
259.073 23863.6 6
262.0595 10146.1 2
269.0982 22866.5 6
275.068 2478520.5 690
276.0717 28699.2 7
277.0837 2316246.8 645
283.0576 17492.9 4
286.1041 51489.2 14
288.0998 268968.9 74
303.0631 3584371.8 999
304.0663 52365.3 14
306.1101 3130374.5 872
307.1135 44305 12
314.0989 297006.5 82
316.0946 535844.9 149
335.1092 19652.8 5
//
