ACCESSION: MSBNK-Eawag-EQ360055
RECORD_TITLE: Flurtamone; LC-ESI-QFT; MS2; CE: 75; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 332.0898
MS$FOCUSED_ION: PRECURSOR_M/Z 332.0904
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$SPLASH: splash10-0019-0910000000-f3b39e5453122b58d992
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0035 C3N- 1 50.0036 -2.05
68.9957 CF3- 1 68.9958 -0.7
77.0397 C6H5- 1 77.0397 0.47
97.0083 C8H- 1 97.0084 -0.76
101.0396 C8H5- 1 101.0397 -0.43
102.0349 C7H4N- 1 102.0349 -0.03
116.0505 C8H6N- 1 116.0506 -0.71
117.0144 C8H2F- 1 117.0146 -1.38
117.0346 C8H5O- 1 117.0346 -0.16
119.0175 C7H2FN- 1 119.0177 -1.06
121.0295 C7H5O2- 1 121.0295 0.14
126.0349 C9H4N- 1 126.0349 -0.02
129.0347 C9H5O- 1 129.0346 0.63
131.0375 C8H5NO- 1 131.0377 -1.54
134.0611 C8H8NO- 1 134.0611 0.09
137.0207 C8H3F2- 1 137.0208 -0.58
142.0662 C10H8N- 1 142.0662 -0.09
143.0178 C9H2FN- 1 143.0177 1.08
144.0456 C9H6NO- 1 144.0455 0.71
145.0096 C9H2FO- 1 145.0095 0.85
145.0271 C7H4F3- 1 145.0271 0.08
146.0246 C8H4NO2- 1 146.0248 -1.11
146.0609 C9H8NO- 1 146.0611 -1.42
149.0207 C9H3F2- 1 149.0208 -0.54
151.0241 C8H3F2N- 1 151.0239 1.5
156.0193 C8H3F3- 1 156.0192 0.43
158.0414 C10H5FN- 1 158.0412 1.39
159.0428 C8H6F3- 1 159.0427 0.45
160.0141 C7H3F3O- 1 160.0141 -0.42
161.022 C7H4F3O- 1 161.022 0.17
163.0243 C9H3F2N- 2 163.0239 2.24
165.0157 C9H3F2O- 1 165.0157 -0.27
169.0271 C9H4F3- 1 169.0271 0.01
170.0224 C8H3F3N- 1 170.0223 0.6
171.0428 C9H6F3- 1 171.0427 0.54
172.0402 C10H6NO2- 1 172.0404 -1
178.0477 C10H6F2N- 2 178.0474 1.86
182.0223 C9H3F3N- 1 182.0223 -0.26
183.0301 C9H4F3N- 1 183.0301 -0.18
184.0378 C9H5F3N- 1 184.038 -0.8
185.022 C9H4F3O- 1 185.022 -0.07
187.0374 C9H6F3O- 2 187.0376 -1.25
187.0552 C15H7- 1 187.0553 -0.45
189.0168 C8H4F3O2- 1 189.0169 -0.57
196.0378 C10H5F3N- 1 196.038 -0.8
198.0536 C10H7F3N- 1 198.0536 0.01
199.0248 C9H4F3NO- 2 199.025 -1.09
207.0614 C15H8F- 1 207.0616 -0.93
208.0379 C11H5F3N- 1 208.038 -0.18
210.0538 C11H7F3N- 1 210.0536 0.73
212.033 C10H5F3NO- 1 212.0329 0.41
214.0121 C9H3F3NO2- 1 214.0121 0.02
215.0502 C16H7O- 1 215.0502 -0.09
217.0656 C16H9O- 1 217.0659 -1.24
222.0488 C15H7FO- 2 222.0486 0.58
226.0489 C11H7F3NO- 1 226.0485 1.58
226.0664 C14H9FNO- 2 226.0674 -4.09
227.0201 C10H4F3NO2- 1 227.02 0.7
227.0678 C15H9F2- 2 227.0678 0.17
228.0818 C17H10N- 1 228.0819 -0.14
235.0562 C16H8FO- 1 235.0565 -1.35
239.0195 C11H4F3NO2- 2 239.02 -2.14
240.0278 C11H5F3NO2- 2 240.0278 0.14
245.0583 C15H8F3- 1 245.0584 -0.08
247.074 C15H10F3- 1 247.074 0.13
255.0623 C16H9F2O- 1 255.0627 -1.71
259.0742 C16H10F3- 1 259.074 0.78
263.0694 C15H10F3O- 1 263.0689 1.77
274.0607 C16H9F3O- 1 274.0611 -1.34
275.0696 C16H10F3O- 1 275.0689 2.39
284.069 C17H9F3N- 1 284.0693 -1.01
286.0849 C17H11F3N- 1 286.0849 0.08
287.0694 C17H10F3O- 1 287.0689 1.63
288.0643 C16H9F3NO- 1 288.0642 0.44
292.0777 C18H11FNO2- 1 292.0779 -0.82
302.0552 C17H9F3O2- 1 302.056 -2.62
314.0798 C18H11F3NO- 1 314.0798 -0.01
316.0589 C17H9F3NO2- 1 316.0591 -0.56
332.0905 C18H13F3NO2- 1 332.0904 0.43
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
50.0035 110684 2
68.9957 465172.8 10
77.0397 52223 1
97.0083 283739.9 6
101.0396 6023783.5 136
102.0349 218004.1 4
116.0505 223328.8 5
117.0144 82069.9 1
117.0346 347152.9 7
119.0175 61417.6 1
121.0295 107478.1 2
126.0349 71623.1 1
129.0347 57124.6 1
131.0375 221114.3 5
134.0611 1229069.5 27
137.0207 110477 2
142.0662 187588.2 4
143.0178 95243.1 2
144.0456 86052 1
145.0096 1155712.9 26
145.0271 13524755 307
146.0246 228064 5
146.0609 51419.4 1
149.0207 252568.7 5
151.0241 75137.3 1
156.0193 4810167.5 109
158.0414 343523.2 7
159.0428 359454.6 8
160.0141 421805.7 9
161.022 2857123.2 64
163.0243 810008.1 18
165.0157 4069372.8 92
169.0271 10198160 231
170.0224 351308.2 7
171.0428 639523.2 14
172.0402 89535.7 2
178.0477 145086.8 3
182.0223 3960699 90
183.0301 30085168 683
184.0378 581510.2 13
185.022 43960892 999
187.0374 91728 2
187.0552 222201.8 5
189.0168 1353666.1 30
196.0378 77743.5 1
198.0536 1110143 25
199.0248 210420.1 4
207.0614 921559.6 20
208.0379 232721.7 5
210.0538 472987.4 10
212.033 100962 2
214.0121 725364.4 16
215.0502 63862.4 1
217.0656 99864.2 2
222.0488 59867.2 1
226.0489 83458.7 1
226.0664 96781.3 2
227.0201 495250 11
227.0678 604910.8 13
228.0818 195437.9 4
235.0562 110482.5 2
239.0195 62207.1 1
240.0278 5951226 135
245.0583 234880.8 5
247.074 747562.1 16
255.0623 73363.4 1
259.0742 257418 5
263.0694 60392 1
274.0607 109555.7 2
275.0696 86657.5 1
284.069 170440.5 3
286.0849 617214.8 14
287.0694 66568.9 1
288.0643 1957932.4 44
292.0777 98819.2 2
302.0552 72678 1
314.0798 459489.5 10
316.0589 3494031.2 79
332.0905 393510.9 8
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