ACCESSION: MSBNK-Eawag-EQ360057
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00kb-2900000000-47fb737975329fed83d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.45
65.9985 C3NO- 1 65.9985 -0.26
68.9957 CF3- 1 68.9958 -0.41
70.9939 C3FO- 1 70.9939 0.47
73.0085 C6H- 1 73.0084 1.18
74.0036 C5N- 1 74.0036 -0.17
75.024 C6H3- 1 75.024 0.08
85.0084 C7H- 1 85.0084 0.9
94.9937 C5FO- 1 94.9939 -1.44
96.0002 C8- 1 96.0005 -3.32
97.0083 C8H- 1 97.0084 -0.45
99.0114 C7HN- 1 99.0114 -0.68
99.0241 C8H3- 1 99.024 0.27
101.0396 C8H5- 1 101.0397 -0.73
105.0144 C7H2F- 1 105.0146 -1.92
109.0083 C9H- 1 109.0084 -0.4
109.9972 C6F2- 1 109.9974 -1.5
111.0113 C8HN- 1 111.0114 -1.24
114.0349 C8H4N- 1 114.0349 0.06
117.0146 C8H2F- 1 117.0146 0.24
122.0036 C9N- 1 122.0036 -0.02
123.0115 C9HN- 1 123.0114 0.34
129.0146 C9H2F- 1 129.0146 -0.09
131.0377 C8H5NO- 1 131.0377 0.67
135.0051 C8HF2- 1 135.0052 -0.44
136.013 C8H2F2- 1 136.013 -0.18
137.0208 C8H3F2- 1 137.0208 0
138.035 C10H4N- 1 138.0349 0.63
142.0098 C9HFN- 1 142.0099 -0.36
143.0176 C9H2FN- 1 143.0177 -0.74
145.0095 C9H2FO- 1 145.0095 0.02
145.0269 C7H4F3- 1 145.0271 -0.89
149.0208 C9H3F2- 1 149.0208 -0.4
156.0193 C8H3F3- 1 156.0192 0.49
161.0218 C7H4F3O- 1 161.022 -0.95
162.0161 C9H2F2N- 1 162.0161 0.25
163.0244 C9H3F2N- 2 163.0239 2.8
165.0157 C9H3F2O- 1 165.0157 -0.27
169.027 C9H4F3- 1 169.0271 -0.11
180.0267 C9H4F2NO- 1 180.0266 0.26
182.0222 C9H3F3N- 1 182.0223 -0.42
183.0302 C9H4F3N- 1 183.0301 0.31
184.038 C9H5F3N- 1 184.038 0.29
185.0219 C9H4F3O- 1 185.022 -0.39
189.0161 C8H4F3O2- 2 189.0169 -4.06
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
50.0035 1402310.6 136
65.9985 53976.2 5
68.9957 401735.2 39
70.9939 201144 19
73.0085 271781.5 26
74.0036 95347.9 9
75.024 48292.3 4
85.0084 98651.2 9
94.9937 47019.2 4
96.0002 69964.1 6
97.0083 10273385 999
99.0114 64859.4 6
99.0241 611642.8 59
101.0396 1627231.6 158
105.0144 69049.8 6
109.0083 717800.6 69
109.9972 48666.6 4
111.0113 85251.6 8
114.0349 163781 15
117.0146 3609268 350
122.0036 1465171.4 142
123.0115 277961.7 27
129.0146 1326574 128
131.0377 46238.2 4
135.0051 59416.4 5
136.013 1289011 125
137.0208 823361.4 80
138.035 43840.2 4
142.0098 1272119.5 123
143.0176 674591.2 65
145.0095 5149158 500
145.0269 320007.8 31
149.0208 1098408.6 106
156.0193 3869590.8 376
161.0218 94008.9 9
162.0161 1708189.5 166
163.0244 284341.9 27
165.0157 4308800.5 418
169.027 1648299.4 160
180.0267 177163.2 17
182.0222 4032083.5 392
183.0302 711915.9 69
184.038 44247.8 4
185.0219 6328213 615
189.0161 55066.4 5
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