ACCESSION: MSBNK-Eawag-EQ360059
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M-H]-
DATE: 2015.08.26
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3600
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$EXACT_MASS: 333.09766
CH$SMILES: CNC1=C(C(=O)C(O1)C2=CC=CC=C2)C3=CC(=CC=C3)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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 332.0898
MS$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 1.9.6
PK$SPLASH: splash10-006t-9400000000-f5fc285510a6b5b71c2f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
65.0033 C4HO- 1 65.0033 0.33
65.9986 C3NO- 1 65.9985 0.65
66.9989 C4F- 1 66.999 -0.18
68.9958 CF3- 1 68.9958 0.46
70.9939 C3FO- 1 70.9939 0.9
73.0084 C6H- 1 73.0084 1.05
74.0037 C5N- 1 74.0036 0.78
75.0242 C6H3- 1 75.024 2.22
85.0083 C7H- 1 85.0084 -0.28
90.9989 C6F- 1 90.999 -0.13
96.0006 C8- 1 96.0005 0.33
97.0083 C8H- 1 97.0084 -0.35
98.0036 C7N- 1 98.0036 -0.54
99.024 C8H3- 1 99.024 -0.44
108.0006 C9- 1 108.0005 0.2
109.0084 C9H- 1 109.0084 0.52
109.9974 C6F2- 1 109.9974 0.23
113.0272 C8H3N- 1 113.0271 1.08
114.0348 C8H4N- 1 114.0349 -1.34
117.0147 C8H2F- 1 117.0146 0.41
122.0036 C9N- 1 122.0036 0.06
129.0145 C9H2F- 1 129.0146 -0.56
135.0051 C8HF2- 1 135.0052 -0.22
136.0131 C8H2F2- 1 136.013 0.4
137.0204 C8H3F2- 1 137.0208 -3.43
142.0098 C9HFN- 1 142.0099 -0.22
145.0093 C9H2FO- 1 145.0095 -1.56
162.016 C9H2F2N- 1 162.0161 -0.24
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
50.0035 2573491.2 289
65.0033 73050.4 8
65.9986 44982.5 5
66.9989 673616.9 75
68.9958 456073.3 51
70.9939 74121.2 8
73.0084 941596.9 105
74.0037 384260 43
75.0242 47345.4 5
85.0083 177702.6 19
90.9989 75324.8 8
96.0006 1268189.2 142
97.0083 8884135 999
98.0036 279057.6 31
99.024 94980.9 10
108.0006 201445.8 22
109.0084 668924.8 75
109.9974 331214.8 37
113.0272 32952.4 3
114.0348 47900.6 5
117.0147 454759.7 51
122.0036 4554837.5 512
129.0145 175779.8 19
135.0051 253580.6 28
136.0131 75260.7 8
137.0204 40494.7 4
142.0098 271378.8 30
145.0093 81919.1 9
162.016 47548.9 5
//
