ACCESSION: MSBNK-Eawag_Additional_Specs-ET407601
RECORD_TITLE: SIT_n_436.0847_18.3; LC-ESI-QFT; MS2; CE: 15%; R=17500; [M-H]-
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE Tentative structure (3)
COMMENT: UCHEM_ID 4076
CH$NAME: SIT_n_436.0847_18.3
CH$NAME: Sitagliptin -H2 +O2
CH$NAME: 3-amino-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)-4-(2,4,5-trifluorophenyl)butan-1-one -H2 +O2
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C16H13F6N5O3
CH$EXACT_MASS: 437.0923
CH$SMILES: N/A
CH$IUPAC: N/A
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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.065 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 436.0842
MS$FOCUSED_ION: PRECURSOR_M/Z 436.085
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 64477204
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-0007-0951000000-dd8c8ce17f86344b4eb6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
84.0093 C3H2NO2- 1 84.0091 2.16
136.0128 C3HF3N3- 2 136.0128 -0.33
145.0269 C2H3F4N3- 2 145.0269 0.51
149.0204 C4H2F3N3- 2 149.0206 -1.76
150.0286 C9H4F2- 2 150.0287 -0.49
161.0086 C9HF2N- 4 161.0083 2.39
163.0235 C4H2F3N4- 2 163.0237 -1.42
164.0083 C9H2F2O- 4 164.0079 2.18
164.0316 C4H3F3N4- 2 164.0315 0.2
165.0391 C4H4F3N4- 2 165.0394 -1.44
168.0263 C3H3F3N4O- 3 168.0264 -0.68
170.0222 C3H2F4N4- 2 170.0221 0.36
171.0063 C8H2F3O- 2 171.0063 0.05
177.039 C5H4F3N4- 2 177.0394 -2.22
178.0107 C4HF3N4O- 3 178.0108 -0.52
180.0266 C9H4F2NO- 2 180.0266 -0.49
182.0224 C9H3F3N- 3 182.0223 0.36
184.0376 C4H4F4N4- 2 184.0378 -0.77
189.0395 C11H5F2N- 2 189.0396 -0.34
191.0189 C10H3F2NO- 3 191.0188 0.21
191.0549 C6H6F3N4- 2 191.055 -0.47
200.033 C9H5F3NO- 4 200.0329 0.56
203.0184 C6H2F3N4O- 5 203.0186 -1.17
206.0061 C10H2F2NO2- 4 206.0059 0.71
208.022 C10H4F2NO2- 4 208.0216 2.07
210.0159 C8HF3N4- 2 210.0159 -0.1
218.0662 C12H8F2N2- 4 218.0661 0.61
219.0497 C7H6F3N4O- 5 219.0499 -1.22
226.0116 C5H2F4N4O2- 4 226.0119 -1.6
228.0276 C5H4F4N4O2- 4 228.0276 0.17
229.0344 C13H5F2NO- 4 229.0345 -0.12
233.066 C13H9F2NO- 4 233.0658 0.87
235.0317 C14H4FN2O- 5 235.0313 1.69
244.0233 C10H5F3NO3- 2 244.0227 2.25
246.0606 C8H7F3N5O- 5 246.0608 -1.09
247.0448 C8H6F3N4O2- 6 247.0448 -0.14
249.0478 C7H6F3N5O2- 6 249.0479 -0.37
256.0456 C14H6F2N2O- 4 256.0454 0.96
259.0449 C9H6F3N4O2- 5 259.0448 0.14
273.0483 C14H7F2N2O2- 4 273.0481 0.73
329.047 C13H6F5N4O- 4 329.0467 0.7
355.0623 C15H8F5N4O- 2 355.0624 -0.33
371.0572 C15H8F5N4O2- 2 371.0573 -0.12
374.0847 C15H10F6N5- 1 374.0846 0.31
375.0677 C15H9F6N4O- 1 375.0686 -2.4
380.058 C16H7F5N5O- 2 380.0576 0.96
381.0645 C16H8F5N5O- 1 381.0654 -2.37
389.0835 C16H11F6N4O- 1 389.0843 -1.82
398.0679 C16H9F5N5O2- 2 398.0682 -0.79
401.0718 C16H9F6N5O- 1 401.0717 0.24
405.0804 C16H11F6N4O2- 1 405.0792 3.05
418.0737 C16H10F6N5O2- 1 418.0744 -1.65
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
84.0093 71681.7 11
136.0128 502011.7 81
145.0269 654550.8 105
149.0204 499051.9 80
150.0286 262182.1 42
161.0086 119380.7 19
163.0235 388481.5 62
164.0083 200667.7 32
164.0316 548135.4 88
165.0391 418429 67
168.0263 554236.1 89
170.0222 660567.1 106
171.0063 222677.2 36
177.039 92327.8 14
178.0107 194575.9 31
180.0266 519038 84
182.0224 444110.6 71
184.0376 824355.2 133
189.0395 796869.3 129
191.0189 1342520.5 217
191.0549 6169083.5 999
200.033 246014.8 39
203.0184 97710.3 15
206.0061 188951.3 30
208.022 227170 36
210.0159 56033.6 9
218.0662 211888.2 34
219.0497 426119.1 69
226.0116 285535.6 46
228.0276 2444964.2 395
229.0344 141646.9 22
233.066 94860 15
235.0317 122974.1 19
244.0233 138031.8 22
246.0606 2820525.8 456
247.0448 162657.1 26
249.0478 319574.4 51
256.0456 190630.2 30
259.0449 144348.9 23
273.0483 352236.5 57
329.047 219722.5 35
355.0623 238264.5 38
371.0572 235122.9 38
374.0847 96175.3 15
375.0677 143754.3 23
380.058 165829.5 26
381.0645 128668.8 20
389.0835 1488525.2 241
398.0679 681122.5 110
401.0718 125860.5 20
405.0804 298935.8 48
418.0737 605193.3 98
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