ACCESSION: MSBNK-Eawag-EQ360006
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 334.1042
MS$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$SPLASH: splash10-004i-1940000000-e0335eff41c2665bdaa0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.37
51.0229 C4H3+ 1 51.0229 -0.32
53.0386 C4H5+ 1 53.0386 0.82
55.0179 C3H3O+ 1 55.0178 0.71
58.0288 C2H4NO+ 1 58.0287 0.51
77.0385 C6H5+ 1 77.0386 -0.47
79.0542 C6H7+ 1 79.0542 0.17
81.0335 C5H5O+ 1 81.0335 0.6
89.0386 C7H5+ 1 89.0386 0.15
90.0464 C7H6+ 1 90.0464 -0.02
91.0543 C7H7+ 1 91.0542 0.48
94.0413 C6H6O+ 1 94.0413 0.36
95.0492 C6H7O+ 1 95.0491 0.51
102.0464 C8H6+ 1 102.0464 -0.02
103.0543 C8H7+ 1 103.0542 0.32
104.0495 C7H6N+ 1 104.0495 0.52
105.0336 C7H5O+ 1 105.0335 0.66
105.0448 C6H5N2+ 1 105.0447 0.53
109.0449 C7H6F+ 1 109.0448 0.51
115.0543 C9H7+ 1 115.0542 0.55
118.0413 C8H6O+ 1 118.0413 0.03
118.0652 C8H8N+ 1 118.0651 0.46
120.0808 C8H10N+ 1 120.0808 0.62
126.0462 C10H6+ 1 126.0464 -1.52
127.0354 C7H5F2+ 1 127.0354 0.13
130.065 C9H8N+ 1 130.0651 -0.97
131.0492 C9H7O+ 1 131.0491 0.52
131.0731 C9H9N+ 1 131.073 0.83
133.045 C9H6F+ 1 133.0448 1.62
139.0354 C8H5F2+ 1 139.0354 -0.17
145.026 C7H4F3+ 1 145.026 0.54
147.0352 C8H4FN2+ 1 147.0353 -0.49
151.0355 C9H5F2+ 1 151.0354 0.64
151.0541 C12H7+ 1 151.0542 -0.57
152.0621 C12H8+ 1 152.0621 0.52
159.0418 C8H6F3+ 1 159.0416 1.06
165.07 C13H9+ 1 165.0699 0.5
167.0303 C9H5F2O+ 1 167.0303 0.07
169.0261 C9H4F3+ 1 169.026 0.64
169.0649 C12H9O+ 1 169.0648 0.64
171.0416 C9H6F3+ 1 171.0416 0.11
173.0321 C7H4F3N2+ 1 173.0321 0
176.0622 C14H8+ 1 176.0621 0.73
177.07 C14H9+ 1 177.0699 0.75
178.0778 C14H10+ 1 178.0777 0.27
179.0856 C14H11+ 1 179.0855 0.58
180.0619 C10H8F2N+ 1 180.0619 -0.12
183.0416 C10H6F3+ 1 183.0416 -0.01
183.0606 C13H8F+ 1 183.0605 0.74
185.0448 C9H6F3N+ 1 185.0447 0.57
186.0524 C9H7F3N+ 1 186.0525 -0.43
187.0546 C15H7+ 2 187.0542 1.94
189.07 C15H9+ 1 189.0699 0.55
190.0778 C15H10+ 1 190.0777 0.57
196.0684 C14H9F+ 1 196.0683 0.77
197.0211 C10H4F3O+ 1 197.0209 1.19
197.0319 C9H4F3N2+ 1 197.0321 -1.06
201.0511 C13H7F2+ 1 201.051 0.53
204.081 C15H10N+ 2 204.0808 1.25
205.0653 C15H9O+ 2 205.0648 2.38
206.0527 C15H7F+ 1 206.0526 0.24
207.0607 C15H8F+ 2 207.0605 0.94
208.0684 C15H9F+ 2 208.0683 0.72
209.0762 C15H10F+ 2 209.0761 0.65
210.0524 C11H7F3N+ 1 210.0525 -0.29
214.059 C14H8F2+ 2 214.0589 0.48
217.0888 C16H11N+ 2 217.0886 0.69
218.0965 C16H12N+ 1 218.0964 0.16
225.0511 C15H7F2+ 2 225.051 0.43
226.059 C15H8F2+ 2 226.0589 0.58
227.0668 C15H9F2+ 2 227.0667 0.65
233.0574 C14H8F3+ 1 233.0573 0.72
238.0587 C16H8F2+ 1 238.0589 -0.58
245.0574 C15H8F3+ 1 245.0573 0.44
246.0652 C15H9F3+ 1 246.0651 0.58
247.073 C15H10F3+ 1 247.0729 0.36
259.0731 C16H10F3+ 1 259.0729 0.73
275.0679 C16H10F3O+ 1 275.0678 0.12
PK$NUM_PEAK: 78
PK$PEAK: m/z int. rel.int.
50.0151 1545327.5 4
51.0229 2106940 5
53.0386 11653536 30
55.0179 752767.9 1
58.0288 27637056 73
77.0385 21914674 57
79.0542 826448.6 2
81.0335 1622359.5 4
89.0386 445820.1 1
90.0464 1152633.6 3
91.0543 4981955.5 13
94.0413 641237.9 1
95.0492 39280816 103
102.0464 1609185 4
103.0543 11300281 29
104.0495 438311.8 1
105.0336 58040572 153
105.0448 23106908 61
109.0449 1801733.9 4
115.0543 1033530 2
118.0413 567110.1 1
118.0652 2211981 5
120.0808 13371743 35
126.0462 427728.3 1
127.0354 927631.7 2
130.065 921689.3 2
131.0492 464004.1 1
131.0731 982848.3 2
133.045 853105.2 2
139.0354 451007.1 1
145.026 2775002.2 7
147.0352 991310.9 2
151.0355 9633056 25
151.0541 551680 1
152.0621 17945508 47
159.0418 2226783.2 5
165.07 5343516.5 14
167.0303 981699.8 2
169.0261 13144395 34
169.0649 891365 2
171.0416 2618955.5 6
173.0321 442673.1 1
176.0622 8714010 23
177.07 20134726 53
178.0778 378087072 999
179.0856 1771357.4 4
180.0619 610985.5 1
183.0416 631192.8 1
183.0606 2404595.8 6
185.0448 998590.8 2
186.0524 547216.4 1
187.0546 810051.1 2
189.07 4834734.5 12
190.0778 514391.3 1
196.0684 11780742 31
197.0211 3958513.2 10
197.0319 572996.3 1
201.0511 10820914 28
204.081 1050989.8 2
205.0653 1742095.2 4
206.0527 782730.5 2
207.0607 96079656 253
208.0684 1626064 4
209.0762 3559559 9
210.0524 520334.9 1
214.059 4368278.5 11
217.0888 456007.8 1
218.0965 582316.9 1
225.0511 7860562 20
226.059 3836352.2 10
227.0668 141338736 373
233.0574 1107918.9 2
238.0587 605451.4 1
245.0574 2752883 7
246.0652 22335524 59
247.073 5560312 14
259.0731 398387 1
275.0679 2460222.5 6
//
