ACCESSION: MSBNK-Athens_Univ-AU225704
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
DATE: 2016.02.22
AUTHORS: Nikiforos Alygizakis, Reza Aalizadeh, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2257
CH$NAME: Sitagliptin
CH$NAME: (3R)-3-amino-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-4-(2,4,5-trifluorophenyl)butan-1-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H15F6N5O
CH$EXACT_MASS: 407.1180794
CH$SMILES: c1c(c(cc(c1F)F)F)C[C@H](CC(=O)N2CCn3c(nnc3C(F)(F)F)C2)N
CH$IUPAC: InChI=1S/C16H15F6N5O/c17-10-6-12(19)11(18)4-8(10)3-9(23)5-14(28)26-1-2-27-13(7-26)24-25-15(27)16(20,21)22/h4,6,9H,1-3,5,7,23H2/t9-/m1/s1
CH$LINK: CAS
486460-32-6
CH$LINK: CHEBI
40237
CH$LINK: KEGG
D08516
CH$LINK: PUBCHEM
CID:4369359
CH$LINK: INCHIKEY
MFFMDFFZMYYVKS-SECBINFHSA-N
CH$LINK: CHEMSPIDER
3571948
CH$LINK: COMPTOX
DTXSID70197572
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.381 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 408.1275
MS$FOCUSED_ION: PRECURSOR_M/Z 408.1254
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00dl-0900000000-91485eb0052ad2f3637a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0352 C2H4F3N3+ 3 127.0352 0.11
128.0393 C5H5FN2O+ 5 128.038 10.08
134.0412 C5H6F2NO+ 5 134.0412 0.11
137.0326 C4H4F3N2+ 3 137.0321 3.91
138.0278 C8H4F2+ 4 138.0276 1.54
145.0257 C2H3F4N3+ 4 145.0258 -0.22
150.0286 C6H5F3O+ 4 150.0287 -0.51
151.0361 CH5F4N3O+ 4 151.0363 -1.32
153.038 C3H4F3N4+ 4 153.0383 -1.37
154.0462 C8H6F2N+ 4 154.0463 -0.21
155.0498 C11H7O+ 6 155.0491 4.28
165.0401 C6H6F3NO+ 4 165.0396 3.18
168.0386 C9H6F2O+ 5 168.0381 2.6
171.0421 CH6F5N3O+ 5 171.0426 -2.69
172.046 C7H6F2N2O+ 7 172.0443 9.91
174.0533 F5H7N4O+ 5 174.0535 -1.06
176.0438 C3H6F4N3O+ 4 176.0442 -1.76
193.0708 C8H10F3NO+ 4 193.0709 -0.51
194.0721 C7[13]CH10F3NO+ 1 194.0748 -13.71
199.0406 C2H5F6N4+ 9 199.0413 -3.28
219.0488 C7H6F3N4O+ 8 219.0488 0.11
235.0814 C13H11F2NO+ 12 235.0803 4.67
237.0614 C7H7F4N5+ 11 237.0632 -7.46
391.1009 C16H13F6N4O+ 1 391.0988 5.28
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
127.0352 5392 123
128.0393 676 15
134.0412 624 14
137.0326 388 8
138.0278 2436 55
145.0257 740 16
150.0286 300 6
151.0361 872 19
153.038 376 8
154.0462 7324 167
155.0498 1248 28
165.0401 416 9
168.0386 996 22
171.0421 3432 78
172.046 372 8
174.0533 43648 999
176.0438 360 8
193.0708 30312 693
194.0721 2264 51
199.0406 660 15
219.0488 400 9
235.0814 7768 177
237.0614 508 11
391.1009 684 15
//
