ACCESSION: MSBNK-Eawag-EQ360008
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 334.1042
MS$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$SPLASH: splash10-0fb9-2910000000-0219e1685037b60c668c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.0041 CHF2+ 1 51.0041 0.73
51.023 C4H3+ 1 51.0229 1.05
53.0022 C3HO+ 1 53.0022 0.17
53.0386 C4H5+ 1 53.0386 1.01
55.0179 C3H3O+ 1 55.0178 0.52
57.0136 C3H2F+ 1 57.0135 0.97
58.0288 C2H4NO+ 1 58.0287 0.51
61.0072 C5H+ 1 61.0073 -0.76
62.0151 C5H2+ 1 62.0151 0.62
63.0229 C5H3+ 1 63.0229 0.06
65.0022 C4HO+ 1 65.0022 -0.32
65.0386 C5H5+ 1 65.0386 0.36
68.9946 CF3+ 1 68.9947 -0.16
74.0151 C6H2+ 1 74.0151 -0.7
75.0041 C3HF2+ 1 75.0041 0.09
75.0229 C6H3+ 1 75.0229 -0.09
76.0307 C6H4+ 1 76.0308 -0.81
77.0386 C6H5+ 1 77.0386 -0.35
78.0465 C6H6+ 1 78.0464 0.75
79.0543 C6H7+ 1 79.0542 1.05
81.0136 C5H2F+ 1 81.0135 1.42
81.0335 C5H5O+ 1 81.0335 0.6
83.0292 C5H4F+ 1 83.0292 0.42
86.0151 C7H2+ 1 86.0151 -0.48
87.023 C7H3+ 1 87.0229 0.61
89.0386 C7H5+ 1 89.0386 0.26
90.0465 C7H6+ 1 90.0464 1.43
91.0543 C7H7+ 1 91.0542 0.92
93.0136 C6H2F+ 1 93.0135 1.13
94.0414 C6H6O+ 1 94.0413 0.47
95.0492 C6H7O+ 1 95.0491 0.62
98.0152 C8H2+ 1 98.0151 0.49
99.0041 C5HF2+ 1 99.0041 0.48
99.023 C8H3+ 1 99.0229 0.34
100.0307 C8H4+ 1 100.0308 -0.12
101.0198 C5H3F2+ 1 101.0197 0.56
101.0386 C8H5+ 1 101.0386 0.43
102.0465 C8H6+ 1 102.0464 0.57
103.0543 C8H7+ 1 103.0542 0.32
104.0496 C7H6N+ 1 104.0495 1.2
105.0336 C7H5O+ 1 105.0335 0.94
105.0448 C6H5N2+ 1 105.0447 0.72
107.0292 C7H4F+ 1 107.0292 0.52
108.037 C7H5F+ 1 108.037 0.28
109.0448 C7H6F+ 1 109.0448 0.41
110.0147 C9H2+ 1 110.0151 -3.47
111.023 C9H3+ 1 111.0229 0.3
113.0387 C9H5+ 1 113.0386 1.53
114.0464 C9H6+ 1 114.0464 0.42
115.0543 C9H7+ 1 115.0542 0.55
116.0495 C8H6N+ 1 116.0495 0.04
119.0105 C5H2F3+ 1 119.0103 1.75
119.0292 C8H4F+ 1 119.0292 0.72
120.037 C8H5F+ 1 120.037 0.17
120.0809 C8H10N+ 1 120.0808 1.03
122.0151 C10H2+ 1 122.0151 0.07
123.004 C7HF2+ 1 123.0041 -0.43
123.0229 C10H3+ 1 123.0229 0.11
123.0354 C6H4FN2+ 1 123.0353 0.79
125.0198 C7H3F2+ 1 125.0197 0.86
125.0387 C10H5+ 1 125.0386 0.59
126.0465 C10H6+ 1 126.0464 0.78
127.0543 C10H7+ 1 127.0542 0.89
128.0621 C10H8+ 1 128.0621 0.61
129.0448 C8H5N2+ 1 129.0447 0.43
130.0651 C9H8N+ 1 130.0651 0.19
131.0293 C9H4F+ 1 131.0292 1.18
133.0449 C9H6F+ 1 133.0448 0.56
137.0387 C11H5+ 1 137.0386 0.83
138.0277 C8H4F2+ 1 138.0276 0.81
138.0466 C11H6+ 1 138.0464 1.65
139.0543 C11H7+ 1 139.0542 0.67
143.0106 C7H2F3+ 1 143.0103 2.16
143.0493 C10H7O+ 1 143.0491 0.76
144.0372 C10H5F+ 1 144.037 1.25
145.026 C7H4F3+ 1 145.026 0.54
145.0651 C10H9O+ 1 145.0648 1.99
146.0525 C10H7F+ 1 146.0526 -1.03
147.0353 C8H4FN2+ 1 147.0353 0.12
149.0198 C9H3F2+ 1 149.0197 0.79
149.0386 C12H5+ 1 149.0386 -0.04
150.0466 C12H6+ 1 150.0464 1.06
151.0356 C9H5F2+ 1 151.0354 1.17
151.0543 C12H7+ 1 151.0542 0.68
152.0622 C12H8+ 1 152.0621 0.71
155.0293 C11H4F+ 1 155.0292 0.74
155.0494 C11H7O+ 1 155.0491 1.54
155.0604 C10H7N2+ 1 155.0604 0.36
157.045 C11H6F+ 1 157.0448 1.31
161.0387 C13H5+ 1 161.0386 0.58
162.0279 C10H4F2+ 1 162.0276 1.86
162.0465 C13H6+ 1 162.0464 0.67
163.0543 C13H7+ 1 163.0542 0.2
164.0434 C10H6F2+ 1 164.0432 1.17
164.0622 C13H8+ 1 164.0621 1.09
165.0701 C13H9+ 1 165.0699 1.05
167.0493 C12H7O+ 1 167.0491 1.13
168.0372 C12H5F+ 1 168.037 1.43
168.0571 C12H8O+ 1 168.057 0.56
169.0649 C12H9O+ 1 169.0648 0.76
170.0527 C12H7F+ 1 170.0526 0.24
174.0464 C14H6+ 1 174.0464 0.05
175.0355 C11H5F2+ 1 175.0354 0.9
175.0544 C14H7+ 1 175.0542 1.05
176.0622 C14H8+ 1 176.0621 0.73
177.07 C14H9+ 1 177.0699 0.7
178.0778 C14H10+ 1 178.0777 0.44
179.0605 C12H7N2+ 1 179.0604 0.42
180.0368 C13H5F+ 1 180.037 -0.78
181.0448 C13H6F+ 1 181.0448 0.25
182.0335 C10H5F3+ 1 182.0338 -1.41
182.0527 C13H7F+ 1 182.0526 0.55
183.0605 C13H8F+ 1 183.0605 0.3
183.0806 C13H11O+ 1 183.0804 0.76
185.0388 C15H5+ 2 185.0386 1.48
185.0599 C12H9O2+ 1 185.0597 1.1
186.0274 C12H4F2+ 1 186.0276 -1.12
186.0468 C15H6+ 2 186.0464 1.98
187.0543 C15H7+ 1 187.0542 0.66
188.0434 C12H6F2+ 1 188.0432 1.07
188.062 C15H8+ 1 188.0621 -0.17
189.07 C15H9+ 1 189.0699 0.39
190.0414 C14H6O+ 1 190.0413 0.34
192.037 C14H5F+ 1 192.037 0.31
193.0651 C14H9O+ 2 193.0648 1.55
194.0528 C14H7F+ 1 194.0526 0.67
195.0607 C14H8F+ 2 195.0605 1.36
196.0684 C14H9F+ 1 196.0683 0.51
197.0511 C12H6FN2+ 1 197.051 0.54
199.0354 C13H5F2+ 1 199.0354 0.24
200.0433 C13H6F2+ 1 200.0432 0.56
201.0511 C13H7F2+ 1 201.051 0.28
203.0606 C14H7N2+ 2 203.0604 0.91
204.0375 C12H6F2O+ 2 204.0381 -3.3
205.045 C15H6F+ 2 205.0448 0.95
206.0529 C15H7F+ 2 206.0526 1.12
207.0607 C15H8F+ 2 207.0605 0.99
210.0478 C14H7FO+ 2 210.0475 1.12
212.0431 C14H6F2+ 1 212.0432 -0.27
214.0589 C14H8F2+ 1 214.0589 0.06
219.0419 C13H6F3+ 1 219.0416 1.09
223.0353 C15H5F2+ 1 223.0354 -0.37
224.0432 C15H6F2+ 2 224.0432 0.14
225.0512 C15H7F2+ 2 225.051 0.79
227.0668 C15H9F2+ 2 227.0667 0.29
238.0428 C15H7FO2+ 1 238.0425 1.31
243.0416 C15H6F3+ 1 243.0416 -0.01
245.0577 C15H8F3+ 1 245.0573 1.63
PK$NUM_PEAK: 149
PK$PEAK: m/z int. rel.int.
50.0152 12581923 83
51.0041 523289 3
51.023 9566638 63
53.0022 540559 3
53.0386 8153781 54
55.0179 571353.2 3
57.0136 1345855.8 8
58.0288 8997099 60
61.0072 182122.3 1
62.0151 449928.8 3
63.0229 2825276.5 18
65.0022 933878.9 6
65.0386 3141074.5 20
68.9946 1830609.9 12
74.0151 2559176.8 17
75.0041 3818245.2 25
75.0229 7272968 48
76.0307 2273801 15
77.0386 20176122 134
78.0465 2013682 13
79.0543 845351.4 5
81.0136 834360.8 5
81.0335 1171573.2 7
83.0292 1679373.4 11
86.0151 692355.5 4
87.023 1632332.4 10
89.0386 8327989 55
90.0465 2025010.5 13
91.0543 2591400.8 17
93.0136 261785.3 1
94.0414 392545.5 2
95.0492 28306996 188
98.0152 2586078.5 17
99.0041 1566053 10
99.023 4430607.5 29
100.0307 583154.6 3
101.0198 1390794.9 9
101.0386 181367.7 1
102.0465 9136909 60
103.0543 1097686.9 7
104.0496 951197.1 6
105.0336 1320990.9 8
105.0448 18227108 121
107.0292 1767159.8 11
108.037 182976 1
109.0448 1983204.8 13
110.0147 157693.9 1
111.023 242569.2 1
113.0387 1856459.5 12
114.0464 244266.1 1
115.0543 6386632 42
116.0495 204597.3 1
119.0105 656425.5 4
119.0292 582124 3
120.037 186672.4 1
120.0809 184247.2 1
122.0151 211291.3 1
123.004 253891.7 1
123.0229 239977.4 1
123.0354 1573617.1 10
125.0198 1874000.4 12
125.0387 1970379.2 13
126.0465 15990082 106
127.0543 1847105.4 12
128.0621 15915887 106
129.0448 940400.7 6
130.0651 898093.4 5
131.0293 1046869.8 6
133.0449 2297209 15
137.0387 1700070.8 11
138.0277 552961.8 3
138.0466 1703378.9 11
139.0543 10493884 70
143.0106 564763.2 3
143.0493 210333.8 1
144.0372 533417.2 3
145.026 1905437.9 12
145.0651 1157532.1 7
146.0525 547517.2 3
147.0353 516216.3 3
149.0198 1739213.8 11
149.0386 1404153.4 9
150.0466 27214248 181
151.0356 4482194.5 29
151.0543 21679466 144
152.0622 96627552 644
155.0293 392717 2
155.0494 649005.9 4
155.0604 2859301.2 19
157.045 2029969.5 13
161.0387 1681715.9 11
162.0279 223012.4 1
162.0465 1101292.5 7
163.0543 7536240.5 50
164.0434 423635.9 2
164.0622 1019315.6 6
165.0701 3346436.2 22
167.0493 565768.4 3
168.0372 862024.1 5
168.0571 260123.8 1
169.0649 58807340 392
170.0527 4553063 30
174.0464 2349293.2 15
175.0355 1534976.9 10
175.0544 3507633 23
176.0622 149713408 999
177.07 31950060 213
178.0778 21980690 146
179.0605 19932844 133
180.0368 781956.4 5
181.0448 12940601 86
182.0335 493136.1 3
182.0527 1252520.6 8
183.0605 1276903 8
183.0806 549153.6 3
185.0388 214412.4 1
185.0599 470205.4 3
186.0274 484141 3
186.0468 1785256.9 11
187.0543 10730038 71
188.0434 1216386.9 8
188.062 736461.8 4
189.07 1679544 11
190.0414 169587.2 1
192.037 201711.5 1
193.0651 4179183.2 27
194.0528 3065600.5 20
195.0607 2209436.8 14
196.0684 5802905.5 38
197.0511 210489.7 1
199.0354 2357852 15
200.0433 956898 6
201.0511 5646158 37
203.0606 1681158.2 11
204.0375 621606.2 4
205.045 18770580 125
206.0529 6642336.5 44
207.0607 16793426 112
210.0478 1717890.5 11
212.0431 699872.8 4
214.0589 249894.2 1
219.0419 1004116.2 6
223.0353 886169.8 5
224.0432 593480 3
225.0512 15719022 104
227.0668 2487511.2 16
238.0428 848935.6 5
243.0416 440148.4 2
245.0577 1416797 9
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