ACCESSION: MSBNK-Athens_Univ-AU225703
RECORD_TITLE: Sitagliptin; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 5.380 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$FOCUSED_ION: BASE_PEAK 408.1285
MS$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: splash10-0076-0930000000-1337dd7fb10ab92722b5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0363 C4H6F3O+ 3 127.0365 -2.08
134.0409 F3H5N4O+ 5 134.041 -1.01
138.0285 F4H4N3O+ 4 138.0285 -0.05
154.0469 F4H6N4O+ 4 154.0472 -2.39
171.0433 C6H7F4O+ 5 171.0428 3.28
174.0534 F5H7N4O+ 5 174.0535 -0.52
193.0711 C8H10F3NO+ 7 193.0709 0.91
194.0739 C7[13]CH10F3NO+ 1 194.0748 -4.45
199.0385 C10H6F3O+ 11 199.0365 9.77
219.0512 C12H7F2NO+ 12 219.049 10
235.0815 C13H11F2NO+ 12 235.0803 5.12
236.0847 C12[13]CH11F2NO+ 1 236.0842 2.21
237.0609 C7H7F4N5+ 11 237.0632 -9.73
254.0781 C8H10F4N4O+ 10 254.0785 -1.84
391.1008 C16H13F6N4O+ 1 391.0988 5.09
392.1016 C16H14F6N4O+ 2 392.1066 -12.76
408.127 C16H16F6N5O+ 1 408.1254 4.04
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
127.0363 1668 42
134.0409 464 11
138.0285 592 15
154.0469 2884 73
171.0433 1620 41
174.0534 39080 999
193.0711 35988 919
194.0739 2692 68
199.0385 360 9
219.0512 608 15
235.0815 28116 718
236.0847 3376 86
237.0609 348 8
254.0781 368 9
391.1008 3908 99
392.1016 648 16
408.127 1092 27
//
