ACCESSION: MSBNK-Eawag-EQ360058
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-0002-9700000000-22134af7b71dffdeb2a9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0036 C3N- 1 50.0036 -1.25
65.0033 C4HO- 1 65.0033 0.33
66.999 C4F- 1 66.999 0.27
68.9958 CF3- 1 68.9958 0.03
70.9939 C3FO- 1 70.9939 0.33
73.0084 C6H- 1 73.0084 1.05
74.0037 C5N- 1 74.0036 0.51
75.0241 C6H3- 1 75.024 1.02
85.0083 C7H- 1 85.0084 -0.4
90.9989 C6F- 1 90.999 -0.79
94.9939 C5FO- 1 94.9939 0.25
96.0005 C8- 1 96.0005 -0.3
97.0083 C8H- 1 97.0084 -0.35
98.0036 C7N- 1 98.0036 -0.33
99.024 C8H3- 1 99.024 -0.14
101.0396 C8H5- 1 101.0397 -0.73
108.0005 C9- 1 108.0005 -0.17
109.0083 C9H- 1 109.0084 -0.4
109.9974 C6F2- 1 109.9974 0.5
113.0272 C8H3N- 1 113.0271 0.91
114.0349 C8H4N- 1 114.0349 0.24
117.0147 C8H2F- 1 117.0146 0.41
122.0036 C9N- 1 122.0036 0.06
123.0115 C9HN- 1 123.0114 0.51
129.0146 C9H2F- 1 129.0146 0.37
135.0053 C8HF2- 1 135.0052 1.26
136.013 C8H2F2- 1 136.013 -0.04
137.0209 C8H3F2- 1 137.0208 0.44
142.0098 C9HFN- 1 142.0099 -0.36
143.0176 C9H2FN- 1 143.0177 -0.74
145.0095 C9H2FO- 1 145.0095 0.23
149.0205 C9H3F2- 1 149.0208 -2.35
156.0194 C8H3F3- 1 156.0192 0.81
162.0162 C9H2F2N- 1 162.0161 0.81
165.0158 C9H3F2O- 1 165.0157 0.58
169.0269 C9H4F3- 1 169.0271 -0.88
180.026 C9H4F2NO- 2 180.0266 -3.8
182.0222 C9H3F3N- 1 182.0223 -0.42
185.0219 C9H4F3O- 1 185.022 -0.18
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
50.0036 2414546.8 172
65.0033 66079.3 4
66.999 401377.1 28
68.9958 604106.9 43
70.9939 173739.9 12
73.0084 849555.7 60
74.0037 211608.9 15
75.0241 80728.5 5
85.0083 93157.6 6
90.9989 45159.5 3
94.9939 63786.6 4
96.0005 408510.4 29
97.0083 14018197 999
98.0036 160464.9 11
99.024 472457.2 33
101.0396 252023.3 17
108.0005 92932.1 6
109.0083 1549276.8 110
109.9974 286254.5 20
113.0272 46188.8 3
114.0349 66159.5 4
117.0147 2076390.6 147
122.0036 4364108 311
123.0115 90869.5 6
129.0146 644864.6 45
135.0053 268830.7 19
136.013 749904.6 53
137.0209 216941 15
142.0098 1316401.1 93
143.0176 49751.5 3
145.0095 1414998.4 100
149.0205 182197.9 12
156.0194 870431.5 62
162.0162 673098.1 47
165.0158 781278 55
169.0269 74926.2 5
180.026 44520.4 3
182.0222 627307.2 44
185.0219 594415.7 42
//
