ACCESSION: MSBNK-Eawag-EQ360056
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0019-0900000000-e145d42aa92a45549b8b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -1.65
65.9985 C3NO- 1 65.9985 -0.41
68.9958 CF3- 1 68.9958 0.03
97.0083 C8H- 1 97.0084 -0.76
99.0113 C7HN- 1 99.0114 -1.19
99.0239 C8H3- 1 99.024 -1.65
101.0396 C8H5- 1 101.0397 -0.43
102.0349 C7H4N- 1 102.0349 -0.32
105.0144 C7H2F- 1 105.0146 -1.45
111.0114 C8HN- 1 111.0114 -0.34
116.0506 C8H6N- 1 116.0506 0.23
117.0146 C8H2F- 1 117.0146 -0.1
117.0346 C8H5O- 1 117.0346 0.44
119.0176 C7H2FN- 1 119.0177 -0.97
126.035 C9H4N- 1 126.0349 0.93
129.0146 C9H2F- 1 129.0146 -0.32
131.0376 C8H5NO- 1 131.0377 -0.32
134.0611 C8H8NO- 1 134.0611 -0.06
136.0129 C8H2F2- 1 136.013 -0.63
137.0207 C8H3F2- 1 137.0208 -0.88
138.0349 C10H4N- 1 138.0349 -0.16
142.0097 C9HFN- 1 142.0099 -1.2
143.0176 C9H2FN- 1 143.0177 -0.81
145.0095 C9H2FO- 1 145.0095 0.23
145.027 C7H4F3- 1 145.0271 -0.13
146.0251 C8H4NO2- 1 146.0248 2.73
149.0207 C9H3F2- 1 149.0208 -0.54
151.024 C8H3F2N- 1 151.0239 0.97
156.0193 C8H3F3- 1 156.0192 0.49
158.0412 C10H5FN- 1 158.0412 0.5
159.0422 C8H6F3- 1 159.0427 -3.01
160.014 C7H3F3O- 1 160.0141 -0.92
161.022 C7H4F3O- 1 161.022 0.11
162.0159 C9H2F2N- 1 162.0161 -1.04
163.0242 C9H3F2N- 1 163.0239 2
165.0157 C9H3F2O- 1 165.0157 -0.33
169.027 C9H4F3- 1 169.0271 -0.11
170.0226 C8H3F3N- 1 170.0223 2.02
171.0429 C9H6F3- 1 171.0427 1.35
182.0222 C9H3F3N- 1 182.0223 -0.42
183.0301 C9H4F3N- 1 183.0301 -0.4
184.0379 C9H5F3N- 1 184.038 -0.53
185.0219 C9H4F3O- 1 185.022 -0.23
187.0553 C15H7- 1 187.0553 0.09
189.0164 C8H4F3O2- 2 189.0169 -2.69
207.0618 C15H8F- 2 207.0616 1.15
208.0384 C11H5F3N- 1 208.038 2.13
210.0537 C11H7F3N- 1 210.0536 0.39
212.0329 C10H5F3NO- 1 212.0329 0.37
214.0123 C9H3F3NO2- 1 214.0121 0.62
226.0678 C14H9FNO- 2 226.0674 2.14
227.0208 C10H4F3NO2- 1 227.02 3.56
228.0822 C17H10N- 2 228.0819 1.35
240.0277 C11H5F3NO2- 2 240.0278 -0.28
286.0861 C17H11F3N- 1 286.0849 4.13
288.0643 C16H9F3NO- 1 288.0642 0.3
316.0588 C17H9F3NO2- 1 316.0591 -1.03
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
50.0035 498260 16
65.9985 45542.5 1
68.9958 336446.4 11
97.0083 1759102.4 58
99.0113 56464.5 1
99.0239 94508.1 3
101.0396 3794260.8 125
102.0349 80879.8 2
105.0144 63331.3 2
111.0114 51051.8 1
116.0506 100565.5 3
117.0146 889362.1 29
117.0346 59451 1
119.0176 53884.7 1
126.035 76998.9 2
129.0146 439930.9 14
131.0376 94745.8 3
134.0611 99436.2 3
136.0129 229166.3 7
137.0207 543688.1 18
138.0349 100286.3 3
142.0097 83762.1 2
143.0176 548762.8 18
145.0095 4345704 144
145.027 4744529 157
146.0251 55988.7 1
149.0207 980571.9 32
151.024 71244.3 2
156.0193 7562358.5 250
158.0412 196229.7 6
159.0422 58941.5 1
160.014 187641.3 6
161.022 1408529.2 46
162.0159 327178.3 10
163.0242 1097367.6 36
165.0157 7354247 243
169.027 7228219.5 239
170.0226 77537 2
171.0429 73283.6 2
182.0222 7093996 235
183.0301 11589730 384
184.0379 462483.4 15
185.0219 30139254 999
187.0553 235062.2 7
189.0164 428544.8 14
207.0618 223924.8 7
208.0384 232957.1 7
210.0537 81858.3 2
212.0329 192080.6 6
214.0123 252716.8 8
226.0678 59807.8 1
227.0208 164889.8 5
228.0822 51057.8 1
240.0277 2223890.2 73
286.0861 64576.3 2
288.0643 993848.2 32
316.0588 498816.1 16
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