ACCESSION: MSBNK-Eawag-EQ360005
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-004i-1950000000-2eff156ff72c2ab36227
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0228 C4H3+ 1 51.0229 -2.09
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.16
58.0288 C2H4NO+ 1 58.0287 0.34
77.0385 C6H5+ 1 77.0386 -0.6
79.0542 C6H7+ 1 79.0542 -0.84
81.0336 C5H5O+ 1 81.0335 1.1
90.0466 C7H6+ 1 90.0464 1.87
91.0542 C7H7+ 1 91.0542 0.26
94.0413 C6H6O+ 1 94.0413 -0.07
95.0492 C6H7O+ 1 95.0491 0.41
102.0465 C8H6+ 1 102.0464 0.87
103.0543 C8H7+ 1 103.0542 0.42
105.0336 C7H5O+ 1 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.34
109.0448 C7H6F+ 1 109.0448 0.41
115.0543 C9H7+ 1 115.0542 0.55
118.0414 C8H6O+ 1 118.0413 0.37
118.0651 C8H8N+ 1 118.0651 0.04
120.0808 C8H10N+ 1 120.0808 0.54
127.0354 C7H5F2+ 1 127.0354 -0.1
130.0652 C9H8N+ 1 130.0651 0.34
131.0492 C9H7O+ 1 131.0491 0.6
131.0729 C9H9N+ 1 131.073 -0.31
133.0448 C9H6F+ 1 133.0448 -0.26
145.0258 C7H4F3+ 1 145.026 -0.77
151.0354 C9H5F2+ 1 151.0354 0.24
152.0623 C12H8+ 1 152.0621 1.37
159.0417 C8H6F3+ 1 159.0416 0.31
165.0699 C13H9+ 1 165.0699 0.26
166.0781 C13H10+ 2 166.0777 2.28
167.0302 C9H5F2O+ 1 167.0303 -0.58
169.0261 C9H4F3+ 1 169.026 0.58
171.0417 C9H6F3+ 1 171.0416 0.46
173.0212 C8H4F3O+ 1 173.0209 1.82
173.0322 C7H4F3N2+ 1 173.0321 0.64
176.0618 C14H8+ 1 176.0621 -1.66
177.0699 C14H9+ 1 177.0699 0.24
178.0778 C14H10+ 1 178.0777 0.27
179.0855 C14H11+ 1 179.0855 -0.26
180.0617 C10H8F2N+ 1 180.0619 -1.4
180.0934 C14H12+ 1 180.0934 0.38
181.0648 C13H9O+ 1 181.0648 0.27
183.0418 C10H6F3+ 1 183.0416 1.14
183.0605 C13H8F+ 1 183.0605 0.3
185.0447 C9H6F3N+ 1 185.0447 -0.14
186.0526 C9H7F3N+ 1 186.0525 0.64
188.0681 C9H9F3N+ 1 188.0682 -0.11
189.0699 C15H9+ 1 189.0699 0.28
190.0779 C15H10+ 2 190.0777 1.04
191.0856 C15H11+ 1 191.0855 0.64
193.065 C14H9O+ 2 193.0648 0.93
196.0684 C14H9F+ 1 196.0683 0.82
197.021 C10H4F3O+ 1 197.0209 0.73
197.0316 C9H4F3N2+ 1 197.0321 -2.53
198.0526 C10H7F3N+ 1 198.0525 0.4
199.0364 C10H6F3O+ 1 199.0365 -0.58
200.0681 C10H9F3N+ 1 200.0682 -0.3
201.0512 C13H7F2+ 1 201.051 0.58
204.081 C15H10N+ 2 204.0808 1.15
205.0648 C15H9O+ 1 205.0648 -0.06
206.0729 C15H10O+ 2 206.0726 1.52
207.0607 C15H8F+ 2 207.0605 0.94
208.0684 C15H9F+ 2 208.0683 0.58
209.0762 C15H10F+ 2 209.0761 0.69
210.0526 C11H7F3N+ 1 210.0525 0.52
214.0589 C14H8F2+ 1 214.0589 0.34
215.0667 C14H9F2+ 1 215.0667 -0.11
217.0645 C16H9O+ 1 217.0648 -1.2
218.0965 C16H12N+ 2 218.0964 0.48
225.0159 C11H4F3O2+ 1 225.0158 0.26
225.0507 C15H7F2+ 1 225.051 -1.66
226.0591 C15H8F2+ 2 226.0589 1.03
227.0668 C15H9F2+ 2 227.0667 0.51
228.0631 C11H9F3NO+ 1 228.0631 0.15
229.0825 C15H11F2+ 2 229.0823 0.55
232.0498 C14H7F3+ 1 232.0494 1.7
233.0576 C14H8F3+ 1 233.0573 1.41
234.0658 C14H9F3+ 1 234.0651 3.05
235.0557 C16H8FO+ 2 235.0554 1.49
237.0715 C16H10FO+ 2 237.071 2.11
238.0587 C16H8F2+ 1 238.0589 -0.83
239.0667 C16H9F2+ 2 239.0667 0.07
243.0264 C14H5F2O2+ 1 243.0252 4.85
245.0575 C15H8F3+ 1 245.0573 1.06
246.0652 C15H9F3+ 1 246.0651 0.62
247.0731 C15H10F3+ 1 247.0729 0.68
254.0538 C16H8F2O+ 2 254.0538 0.03
255.0617 C16H9F2O+ 2 255.0616 0.48
259.0732 C16H10F3+ 1 259.0729 0.96
262.06 C15H9F3O+ 2 262.06 -0.08
272.0684 C16H9F3N+ 1 272.0682 0.77
275.0679 C16H10F3O+ 1 275.0678 0.34
288.0991 C17H13F3N+ 1 288.0995 -1.22
PK$NUM_PEAK: 95
PK$PEAK: m/z int. rel.int.
50.0151 691576.6 1
51.0228 1008433.8 2
53.0386 7847582 21
55.0179 587684.8 1
58.0288 34082556 93
77.0385 15539836 42
79.0542 912068.7 2
81.0336 887212.6 2
90.0466 667472.2 1
91.0542 4834309 13
94.0413 637118.9 1
95.0492 26962900 73
102.0465 759162.8 2
103.0543 16201590 44
105.0336 118136312 323
105.0448 17584474 48
109.0448 530093.2 1
115.0543 932226.8 2
118.0414 546843.2 1
118.0651 2850755.2 7
120.0808 26844914 73
127.0354 572685.1 1
130.0652 728668.7 1
131.0492 1236940.8 3
131.0729 1414463.5 3
133.0448 598753.4 1
145.0258 1192690.1 3
151.0354 6934955.5 19
152.0623 1787646 4
159.0417 2507371 6
165.0699 3641841.8 9
166.0781 435882.3 1
167.0302 1419488.4 3
169.0261 6254279 17
171.0417 7316963 20
173.0212 1135345.8 3
173.0322 465882.8 1
176.0618 1636183 4
177.0699 2816317.5 7
178.0778 364261376 999
179.0855 1914944.5 5
180.0617 1103327.1 3
180.0934 656959.2 1
181.0648 727497.2 1
183.0418 803922.5 2
183.0605 1719830.1 4
185.0447 1172446.4 3
186.0526 1249864.2 3
188.0681 853023.8 2
189.0699 2959762.5 8
190.0779 637719.3 1
191.0856 568643.3 1
193.065 465003 1
196.0684 8594951 23
197.021 15089318 41
197.0316 1164625.9 3
198.0526 653819.9 1
199.0364 976976.1 2
200.0681 716844.6 1
201.0512 3643875.5 9
204.081 783929.1 2
205.0648 1013901.4 2
206.0729 795202.7 2
207.0607 67374160 184
208.0684 1490817.5 4
209.0762 8073463.5 22
210.0526 1220940 3
214.0589 5123394 14
215.0667 471849.5 1
217.0645 460950.2 1
218.0965 647734 1
225.0159 1184127.2 3
225.0507 1982932.2 5
226.0591 2888559.2 7
227.0668 217807344 597
228.0631 1127464.6 3
229.0825 1446388.9 3
232.0498 455215.4 1
233.0576 1151188.2 3
234.0658 591671.2 1
235.0557 590907.1 1
237.0715 677147.9 1
238.0587 578998 1
239.0667 443530.9 1
243.0264 530947.9 1
245.0575 874909.7 2
246.0652 19961044 54
247.0731 62971908 172
254.0538 415033.6 1
255.0617 1831534.1 5
259.0732 1667334.5 4
262.06 770845 2
272.0684 569612.4 1
275.0679 7635872.5 20
288.0991 753145.2 2
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