ACCESSION: MSBNK-Eawag-EQ360007
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 334.1042
MS$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$SPLASH: splash10-004i-1920000000-d73b6816d1f23d50229e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.023 C4H3+ 1 51.0229 0.46
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.34
58.0288 C2H4NO+ 1 58.0287 0.34
63.0228 C5H3+ 1 63.0229 -2.64
65.0386 C5H5+ 1 65.0386 0.21
66.0464 C5H6+ 1 66.0464 -0.18
68.9946 CF3+ 1 68.9947 -0.31
74.015 C6H2+ 1 74.0151 -1.1
75.0041 C3HF2+ 1 75.0041 -0.31
75.0228 C6H3+ 1 75.0229 -1.15
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 0.17
81.0136 C5H2F+ 1 81.0135 0.68
81.0335 C5H5O+ 1 81.0335 -0.01
83.0291 C5H4F+ 1 83.0292 -0.42
87.0228 C7H3+ 1 87.0229 -0.99
89.0386 C7H5+ 1 89.0386 -0.07
90.0464 C7H6+ 1 90.0464 0.43
91.0543 C7H7+ 1 91.0542 0.59
94.0414 C6H6O+ 1 94.0413 1.1
95.0492 C6H7O+ 1 95.0491 0.41
99.0041 C5HF2+ 1 99.0041 -0.03
99.023 C8H3+ 1 99.0229 0.34
101.0198 C5H3F2+ 1 101.0197 0.86
101.0386 C8H5+ 1 101.0386 0.63
102.0464 C8H6+ 1 102.0464 0.08
103.0543 C8H7+ 1 103.0542 0.52
104.0495 C7H6N+ 1 104.0495 0.04
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.62
107.0292 C7H4F+ 1 107.0292 0.24
109.0449 C7H6F+ 1 109.0448 0.69
115.0543 C9H7+ 1 115.0542 0.72
116.0496 C8H6N+ 1 116.0495 0.81
117.0574 C8H7N+ 1 117.0573 0.59
118.0413 C8H6O+ 1 118.0413 0.03
118.065 C8H8N+ 1 118.0651 -0.81
119.0104 C5H2F3+ 1 119.0103 1
119.0291 C8H4F+ 1 119.0292 -0.29
120.0371 C8H5F+ 1 120.037 1.17
120.0809 C8H10N+ 1 120.0808 0.78
123.0354 C6H4FN2+ 1 123.0353 1.2
125.0198 C7H3F2+ 1 125.0197 0.38
126.0465 C10H6+ 1 126.0464 0.78
127.0354 C7H5F2+ 1 127.0354 -0.02
127.0544 C10H7+ 1 127.0542 1.21
128.0621 C10H8+ 1 128.0621 0.22
129.0447 C8H5N2+ 1 129.0447 0.2
130.0652 C9H8N+ 1 130.0651 0.88
131.0292 C9H4F+ 1 131.0292 0.35
133.045 C9H6F+ 1 133.0448 1.24
134.0403 C8H5FN+ 1 134.0401 1.99
138.0278 C8H4F2+ 1 138.0276 1.54
138.0465 C11H6+ 1 138.0464 0.64
139.0543 C11H7+ 1 139.0542 0.38
143.0104 C7H2F3+ 1 143.0103 0.34
145.026 C7H4F3+ 1 145.026 0.61
147.0353 C8H4FN2+ 1 147.0353 -0.22
149.0199 C9H3F2+ 1 149.0197 0.99
150.0465 C12H6+ 1 150.0464 0.52
151.0355 C9H5F2+ 1 151.0354 0.64
151.0543 C12H7+ 1 151.0542 0.75
152.0621 C12H8+ 1 152.0621 0.52
153.07 C12H9+ 1 153.0699 0.94
155.0602 C10H7N2+ 1 155.0604 -1.26
157.045 C11H6F+ 1 157.0448 0.99
158.0338 C8H5F3+ 1 158.0338 0.34
159.0418 C8H6F3+ 1 159.0416 1.06
163.0542 C13H7+ 1 163.0542 -0.16
164.062 C13H8+ 1 164.0621 -0.5
165.07 C13H9+ 1 165.0699 0.69
168.057 C12H8O+ 1 168.057 0.02
169.026 C9H4F3+ 1 169.026 0.47
169.0649 C12H9O+ 1 169.0648 0.47
170.0528 C12H7F+ 1 170.0526 1.12
175.0357 C11H5F2+ 2 175.0354 1.7
175.0543 C14H7+ 1 175.0542 0.53
176.0622 C14H8+ 1 176.0621 0.73
177.07 C14H9+ 1 177.0699 0.58
178.0777 C14H10+ 1 178.0777 0.21
179.0604 C12H7N2+ 1 179.0604 0.25
181.0448 C13H6F+ 1 181.0448 -0.25
181.065 C13H9O+ 1 181.0648 0.93
182.0337 C10H5F3+ 1 182.0338 -0.2
182.0526 C13H7F+ 1 182.0526 -0.05
183.042 C10H6F3+ 1 183.0416 1.91
183.0606 C13H8F+ 1 183.0605 0.63
183.0805 C13H11O+ 1 183.0804 0.32
185.0446 C9H6F3N+ 1 185.0447 -0.51
187.0543 C15H7+ 1 187.0542 0.66
188.0433 C12H6F2+ 1 188.0432 0.28
188.0623 C15H8+ 2 188.0621 1.21
189.07 C15H9+ 1 189.0699 0.39
193.0647 C14H9O+ 1 193.0648 -0.37
194.0527 C14H7F+ 1 194.0526 0.21
195.0606 C14H8F+ 1 195.0605 0.49
196.0684 C14H9F+ 1 196.0683 0.61
199.0354 C13H5F2+ 1 199.0354 0.04
200.0432 C13H6F2+ 1 200.0432 0.11
201.0511 C13H7F2+ 1 201.051 0.53
203.0604 C14H7N2+ 1 203.0604 0.08
203.0731 C15H9N+ 2 203.073 0.74
204.0808 C15H10N+ 1 204.0808 -0.03
205.045 C15H6F+ 2 205.0448 0.81
205.0649 C15H9O+ 1 205.0648 0.38
206.0529 C15H7F+ 2 206.0526 1.07
207.0606 C15H8F+ 2 207.0605 0.85
208.0679 C15H9F+ 1 208.0683 -1.87
210.0477 C14H7FO+ 2 210.0475 0.74
212.0433 C14H6F2+ 1 212.0432 0.39
214.0591 C14H8F2+ 2 214.0589 1.13
217.089 C16H11N+ 2 217.0886 2.02
219.0419 C13H6F3+ 1 219.0416 1.27
220.0498 C13H7F3+ 1 220.0494 1.65
225.0512 C15H7F2+ 2 225.051 0.52
226.0589 C15H8F2+ 2 226.0589 0.27
227.0668 C15H9F2+ 2 227.0667 0.56
232.0493 C14H7F3+ 1 232.0494 -0.59
233.0572 C14H8F3+ 1 233.0573 -0.13
238.0428 C15H7FO2+ 1 238.0425 1.31
238.0586 C16H8F2+ 1 238.0589 -1.17
245.0574 C15H8F3+ 1 245.0573 0.36
246.0652 C15H9F3+ 1 246.0651 0.46
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
50.0151 6224727.5 34
51.023 4433411 24
53.0386 12070123 66
55.0179 1007929.4 5
58.0288 16721021 92
63.0228 238073.5 1
65.0386 1954029.5 10
66.0464 236816 1
68.9946 738629.1 4
74.015 475898.7 2
75.0041 972463.8 5
75.0228 1627138.1 9
77.0385 24958612 138
79.0542 862446.8 4
81.0136 216300.3 1
81.0335 1409551.1 7
83.0291 545137.6 3
87.0228 266062.2 1
89.0386 2692152.5 14
90.0464 2024743.6 11
91.0543 4465472 24
94.0414 875480.2 4
95.0492 44255868 245
99.0041 855012.4 4
99.023 1515389.5 8
101.0198 756262.9 4
101.0386 186970.9 1
102.0464 3814739 21
103.0543 3968300.5 21
104.0495 740179.6 4
105.0336 11199943 62
105.0448 26901396 149
107.0292 231209.8 1
109.0449 3051740 16
115.0543 3049841.5 16
116.0496 723483.5 4
117.0574 237293.2 1
118.0413 522139.6 2
118.065 728159.8 4
119.0104 473019.1 2
119.0291 970126.2 5
120.0371 180593.7 1
120.0809 2072272.5 11
123.0354 928716.8 5
125.0198 1383407.8 7
126.0465 3143859.5 17
127.0354 652451.2 3
127.0544 549071.9 3
128.0621 6584207 36
129.0447 685961.4 3
130.0652 1366494.2 7
131.0292 519271.8 2
133.045 1496163.9 8
134.0403 195142.1 1
138.0278 475728.5 2
138.0465 489731.4 2
139.0543 3878090 21
143.0104 694256.9 3
145.026 4719694 26
147.0353 1332045.1 7
149.0199 2938904.8 16
150.0465 3023525.8 16
151.0355 8673531 48
151.0543 8739963 48
152.0621 115464080 639
153.07 249344 1
155.0602 475052.2 2
157.045 930532 5
158.0338 260654.6 1
159.0418 543119.1 3
163.0542 3227775 17
164.062 709263.2 3
165.07 5938630 32
168.057 198280.9 1
169.026 9392931 52
169.0649 21756778 120
170.0528 2792513.2 15
175.0357 515294.6 2
175.0543 583182.2 3
176.0622 102124360 565
177.07 83289792 461
178.0777 180339984 999
179.0604 6452211 35
181.0448 6840172.5 37
181.065 473239.1 2
182.0337 592703.1 3
182.0526 885315 4
183.042 228248.2 1
183.0606 3823196.2 21
183.0805 208932 1
185.0446 210896 1
187.0543 7905950 43
188.0433 1422061.9 7
188.0623 693188.2 3
189.07 4418409.5 24
193.0647 1080775.1 5
194.0527 1562941.6 8
195.0606 1510356.5 8
196.0684 20051222 111
199.0354 509232.4 2
200.0432 459891.1 2
201.0511 16696775 92
203.0604 436524.6 2
203.0731 589806.5 3
204.0808 217763.7 1
205.045 5256390.5 29
205.0649 1393983 7
206.0529 7301322.5 40
207.0606 78831456 436
208.0679 480995.5 2
210.0477 2315711.2 12
212.0433 482437.2 2
214.0591 2255574.8 12
217.089 238338.4 1
219.0419 468293.8 2
220.0498 429049 2
225.0512 23497340 130
226.0589 1340715.4 7
227.0668 27714540 153
232.0493 183779.9 1
233.0572 481885.2 2
238.0428 901498.4 4
238.0586 421252.4 2
245.0574 6655914.5 36
246.0652 4976879.5 27
//
