ACCESSION: MSBNK-Eawag-EQ360009
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
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 POSITIVE
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$FOCUSED_ION: BASE_PEAK 334.1042
MS$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 1.9.6
PK$SPLASH: splash10-0ufr-3900000000-4309655a2bb1c9f0ed0f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.0042 CHF2+ 1 51.0041 1.32
51.023 C4H3+ 1 51.0229 1.05
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 0.36
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.89
57.0135 C3H2F+ 1 57.0135 0.27
58.0288 C2H4NO+ 1 58.0287 0.69
61.0073 C5H+ 1 61.0073 0.71
62.0151 C5H2+ 1 62.0151 -0.02
63.023 C5H3+ 1 63.0229 0.37
65.0022 C4HO+ 1 65.0022 0.29
65.0386 C5H5+ 1 65.0386 0.51
66.01 C4H2O+ 1 66.01 0.21
66.0464 C5H6+ 1 66.0464 0.28
67.0543 C5H7+ 1 67.0542 0.5
68.9947 CF3+ 1 68.9947 0.27
74.0151 C6H2+ 1 74.0151 -0.16
75.0041 C3HF2+ 1 75.0041 0.23
75.0229 C6H3+ 1 75.0229 0.05
76.0307 C6H4+ 1 76.0308 -0.15
77.0386 C6H5+ 1 77.0386 -0.35
78.0464 C6H6+ 1 78.0464 0.24
79.0543 C6H7+ 1 79.0542 0.67
81.0135 C5H2F+ 1 81.0135 0.19
81.0335 C5H5O+ 1 81.0335 0.6
83.0292 C5H4F+ 1 83.0292 0.06
86.0151 C7H2+ 1 86.0151 -0.02
87.023 C7H3+ 1 87.0229 0.38
88.0308 C7H4+ 1 88.0308 1
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 0.87
91.0542 C7H7+ 1 91.0542 0.26
93.0135 C6H2F+ 1 93.0135 0.49
94.0413 C6H6O+ 1 94.0413 0.25
95.0492 C6H7O+ 1 95.0491 0.62
98.0152 C8H2+ 1 98.0151 0.49
99.0042 C5HF2+ 1 99.0041 0.88
99.023 C8H3+ 1 99.0229 0.44
100.0308 C8H4+ 1 100.0308 0.08
101.0198 C5H3F2+ 1 101.0197 0.37
101.0387 C8H5+ 1 101.0386 0.83
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 1.2
104.0496 C7H6N+ 1 104.0495 1.1
105.0448 C6H5N2+ 1 105.0447 0.81
107.0292 C7H4F+ 1 107.0292 0.52
109.045 C7H6F+ 1 109.0448 1.33
110.0151 C9H2+ 1 110.0151 -0.2
111.0229 C9H3+ 1 111.0229 -0.06
113.0386 C9H5+ 1 113.0386 0.12
114.0276 C6H4F2+ 1 114.0276 0.11
114.0465 C9H6+ 1 114.0464 1.3
115.0543 C9H7+ 1 115.0542 0.64
116.0493 C8H6N+ 1 116.0495 -1.51
119.0104 C5H2F3+ 1 119.0103 0.75
119.0292 C8H4F+ 1 119.0292 0.13
119.0491 C8H7O+ 1 119.0491 -0.01
120.037 C8H5F+ 1 120.037 0.17
122.0152 C10H2+ 1 122.0151 0.56
123.0042 C7HF2+ 1 123.0041 1.11
123.023 C10H3+ 1 123.0229 0.43
123.0354 C6H4FN2+ 1 123.0353 1.03
125.0198 C7H3F2+ 1 125.0197 0.14
125.0387 C10H5+ 1 125.0386 0.75
126.0465 C10H6+ 1 126.0464 0.78
127.0543 C10H7+ 1 127.0542 0.5
128.0621 C10H8+ 1 128.0621 0.61
129.0447 C8H5N2+ 1 129.0447 0.04
131.0293 C9H4F+ 1 131.0292 0.88
133.0449 C9H6F+ 1 133.0448 0.72
135.0229 C11H3+ 1 135.0229 -0.12
137.0386 C11H5+ 1 137.0386 0.54
138.0277 C8H4F2+ 1 138.0276 1.03
138.0465 C11H6+ 1 138.0464 0.93
139.0543 C11H7+ 1 139.0542 0.82
143.0101 C7H2F3+ 1 143.0103 -1.62
143.0492 C10H7O+ 1 143.0491 0.69
144.0369 C10H5F+ 1 144.037 -0.55
145.026 C7H4F3+ 1 145.026 0.54
145.065 C10H9O+ 1 145.0648 1.51
146.0526 C10H7F+ 1 146.0526 0.14
149.02 C9H3F2+ 1 149.0197 1.79
149.0387 C12H5+ 1 149.0386 1.03
150.0465 C12H6+ 1 150.0464 0.92
151.0355 C9H5F2+ 1 151.0354 0.97
151.0543 C12H7+ 1 151.0542 0.75
152.0621 C12H8+ 1 152.0621 0.58
155.0291 C11H4F+ 1 155.0292 -0.61
155.0494 C11H7O+ 1 155.0491 1.54
155.0605 C10H7N2+ 1 155.0604 0.55
157.0449 C11H6F+ 1 157.0448 0.61
161.0386 C13H5+ 1 161.0386 0.15
162.0278 C10H4F2+ 1 162.0276 1.37
162.0465 C13H6+ 1 162.0464 0.55
163.0543 C13H7+ 1 163.0542 0.39
164.062 C13H8+ 1 164.0621 -0.13
165.0701 C13H9+ 1 165.0699 1.6
167.0295 C9H5F2O+ 2 167.0303 -4.6
167.0493 C12H7O+ 1 167.0491 0.77
168.0372 C12H5F+ 1 168.037 1.43
168.057 C12H8O+ 1 168.057 -0.1
169.0649 C12H9O+ 1 169.0648 0.76
170.0527 C12H7F+ 1 170.0526 0.35
174.0466 C14H6+ 1 174.0464 1.02
175.0354 C11H5F2+ 1 175.0354 0.27
175.0543 C14H7+ 1 175.0542 0.7
176.0622 C14H8+ 1 176.0621 0.84
177.0699 C14H9+ 1 177.0699 0.36
178.0779 C14H10+ 1 178.0777 1.06
179.0605 C12H7N2+ 1 179.0604 0.42
180.0371 C13H5F+ 1 180.037 0.67
181.0449 C13H6F+ 1 181.0448 0.58
182.0531 C13H7F+ 2 182.0526 2.8
183.0608 C13H8F+ 2 183.0605 1.83
183.0805 C13H11O+ 1 183.0804 0.1
185.0386 C15H5+ 1 185.0386 0.18
185.0598 C12H9O2+ 1 185.0597 0.67
186.0276 C12H4F2+ 1 186.0276 0.49
186.0463 C15H6+ 1 186.0464 -0.38
187.0545 C15H7+ 2 187.0542 1.3
188.0433 C12H6F2+ 1 188.0432 0.49
188.0623 C15H8+ 1 188.0621 1.05
189.0699 C15H9+ 1 189.0699 0.23
190.0415 C14H6O+ 2 190.0413 1.07
192.0371 C14H5F+ 1 192.037 0.63
192.057 C14H8O+ 1 192.057 0.33
193.065 C14H9O+ 1 193.0648 0.82
194.0528 C14H7F+ 1 194.0526 0.88
195.0606 C14H8F+ 1 195.0605 0.49
196.0685 C14H9F+ 2 196.0683 1.38
197.0201 C10H4F3O+ 2 197.0209 -4.09
197.0513 C12H6FN2+ 2 197.051 1.51
199.0356 C10H6F3O+ 2 199.0365 -4.65
200.0432 C13H6F2+ 1 200.0432 0.11
201.0506 C13H7F2+ 1 201.051 -2.15
203.0604 C14H7N2+ 1 203.0604 0.03
204.0372 C12H6F2O+ 2 204.0381 -4.57
205.0451 C15H6F+ 2 205.0448 1.2
206.0528 C15H7F+ 2 206.0526 0.68
207.0607 C15H8F+ 2 207.0605 0.99
210.0477 C14H7FO+ 2 210.0475 0.74
212.027 C13H5FO2+ 1 212.0268 0.81
212.0434 C14H6F2+ 2 212.0432 1
215.0417 C12H5F2N2+ 2 215.0415 0.69
219.0416 C13H6F3+ 1 219.0416 0.09
223.0357 C15H5F2+ 2 223.0354 1.33
224.0433 C15H6F2+ 2 224.0432 0.5
225.0512 C15H7F2+ 2 225.051 0.65
227.0669 C15H9F2+ 2 227.0667 0.96
228.0387 C14H6F2O+ 2 228.0381 2.71
238.0426 C15H7FO2+ 1 238.0425 0.55
243.0417 C15H6F3+ 1 243.0416 0.53
PK$NUM_PEAK: 155
PK$PEAK: m/z int. rel.int.
50.0152 18019846 189
51.0042 754085.9 7
51.023 14510522 152
52.0308 490772.4 5
53.0022 610586.1 6
53.0386 5638633.5 59
55.0179 165423.2 1
57.0135 2486092 26
58.0288 4320132.5 45
61.0073 785541.9 8
62.0151 2061333.9 21
63.023 7505798 78
65.0022 2305545.2 24
65.0386 4860571.5 51
66.01 435024.2 4
66.0464 498259.4 5
67.0543 182110.9 1
68.9947 2648019.2 27
74.0151 11566770 121
75.0041 5474279.5 57
75.0229 14453412 151
76.0307 8023415 84
77.0386 16518432 173
78.0464 5236313 54
79.0543 228742.6 2
81.0135 2445283.8 25
81.0335 1136735.2 11
83.0292 2495300.8 26
86.0151 2884092 30
87.023 5888067.5 61
88.0308 883331.9 9
89.0386 13964258 146
90.0465 1240598 13
91.0542 1603116.5 16
93.0135 882021.4 9
94.0413 475198.4 4
95.0492 20122670 211
98.0152 11379669 119
99.0042 2057360.8 21
99.023 7957280 83
100.0308 2101757.5 22
101.0198 1163900.5 12
101.0387 944011.9 9
102.0465 16623018 174
103.0543 731729.9 7
104.0496 1070816.2 11
105.0448 12481749 131
107.0292 2860684.5 30
109.045 1013232.8 10
110.0151 1404351.6 14
111.0229 2317697.2 24
113.0386 4116352 43
114.0276 165707.4 1
114.0465 447900.7 4
115.0543 7780588 81
116.0493 164743.7 1
119.0104 233483.8 2
119.0292 97409.9 1
119.0491 596470.1 6
120.037 543101.9 5
122.0152 1242582.1 13
123.0042 533438.2 5
123.023 1657892 17
123.0354 1008920.9 10
125.0198 1755244.6 18
125.0387 5974514.5 62
126.0465 27241006 286
127.0543 4019102.2 42
128.0621 10807249 113
129.0447 1835703.2 19
131.0293 1702575.6 17
133.0449 2184117 22
135.0229 209229 2
137.0386 4034225 42
138.0277 627302.1 6
138.0465 2091748.5 21
139.0543 10479054 110
143.0101 126464.7 1
143.0492 687144.8 7
144.0369 1192760 12
145.026 690711.3 7
145.065 2026786.8 21
146.0526 620198.1 6
149.02 848565.8 8
149.0387 3579382.2 37
150.0465 77064400 809
151.0355 2258710.8 23
151.0543 17088706 179
152.0621 35232420 370
155.0291 1317951.4 13
155.0494 562429.2 5
155.0605 4233732 44
157.0449 2193109.2 23
161.0386 3753490.2 39
162.0278 425565.8 4
162.0465 2411861.8 25
163.0543 7347758.5 77
164.062 637906.9 6
165.0701 1552315 16
167.0295 124220 1
167.0493 1213905.9 12
168.0372 1756590.9 18
168.057 786126.7 8
169.0649 53482196 561
170.0527 3301747.8 34
174.0466 8267304.5 86
175.0354 1397530.2 14
175.0543 4421201 46
176.0622 95118704 999
177.0699 4503709.5 47
178.0779 1439225.4 15
179.0294 2131810.25 22
179.0605 19076306 200
180.0371 2200475.8 23
181.0449 8736699 91
182.0531 250331.5 2
183.0608 458492.5 4
183.0805 584398.4 6
185.0386 2144220.8 22
185.0598 1562985.6 16
186.0276 701716.6 7
186.0463 1828750 19
187.0545 6987325.5 73
188.0433 405976.7 4
188.0623 448624.7 4
189.0699 571346.1 6
190.0415 166392.2 1
192.0371 251823.1 2
192.057 155415 1
193.065 6881322 72
194.0528 4534132.5 47
195.0606 535239 5
196.0685 519527.8 5
197.0201 114683.8 1
197.0513 698417.7 7
199.0356 3344617.2 35
200.0432 417772.6 4
201.0506 831344.6 8
203.0604 2796908.8 29
204.0372 1371324.4 14
205.0451 19600300 205
206.0528 2139072.8 22
207.0607 2503051.2 26
210.0477 811441.9 8
212.027 632320.9 6
212.0434 164863 1
215.0417 108542.4 1
219.0416 192713.1 2
223.0357 3093347.5 32
224.0433 1005483.6 10
225.0512 3839153.2 40
227.0669 115506 1
228.0387 170555.4 1
238.0426 153506.7 1
243.0417 254011.9 2
//
