MassBank Record: MSBNK-Athens_Univ-AU226603
ACCESSION: MSBNK-Athens_Univ-AU226603
RECORD_TITLE: Vildagliptin; 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 2266
CH$NAME: Vildagliptin
CH$NAME: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]acetyl]pyrrolidine-2-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H25N3O2
CH$EXACT_MASS: 303.1946770
CH$SMILES: C1C[C@H](N(C1)C(=O)CNC23CC4CC(C2)CC(C4)(C3)O)C#N
CH$IUPAC: InChI=1S/C17H25N3O2/c18-9-14-2-1-3-20(14)15(21)10-19-16-5-12-4-13(6-16)8-17(22,7-12)11-16/h12-14,19,22H,1-8,10-11H2/t12?,13?,14-,16?,17?/m0/s1
CH$LINK: CAS
274901-16-5
CH$LINK: KEGG
D07080
CH$LINK: PUBCHEM
CID:6918537
CH$LINK: INCHIKEY
SYOKIDBDQMKNDQ-XWTIBIIYSA-N
CH$LINK: CHEMSPIDER
5293734
CH$LINK: COMPTOX
DTXSID80881091
AC$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$CHROMATOGRAPHY: RETENTION_TIME 3.323 min
AC$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 304.2046
MS$FOCUSED_ION: PRECURSOR_M/Z 304.202
MS$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$SPLASH: splash10-0udi-0900000000-e42a57f8c41f08f0fe2b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
127.0868 C6H11N2O+ 1 127.0866 1.59
133.1014 C10H13+ 1 133.1012 1.99
134.105 C9[13]CH13+ 1 134.1051 -0.93
151.1124 C10H15O+ 2 151.1117 4.43
152.1157 C9[13]CH15O+ 1 152.1156 0.51
154.0981 C7H12N3O+ 2 154.0975 3.94
155.101 C6[13]CH12N3O+ 1 155.1014 -2.29
304.2036 C17H26N3O2+ 1 304.202 5.55
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
127.0868 4440 21
133.1014 15908 77
134.105 1740 8
151.1124 94184 456
152.1157 10716 51
154.0981 206268 999
155.101 16696 80
304.2036 5988 29
//