ACCESSION: MSBNK-Athens_Univ-AU226604
RECORD_TITLE: Vildagliptin; 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 3.273 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$FOCUSED_ION: BASE_PEAK 304.2042
MS$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$SPLASH: splash10-0udi-0900000000-bdf96b3bb5758ccb2ee2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.1165 C9H15+ 1 123.1168 -2.73
  127.0867 C6H11N2O+ 1 127.0866 0.71
  131.0875 C10H11+ 1 131.0855 15.36
  133.1017 C10H13+ 1 133.1012 3.64
  134.1041 C9[13]CH13+ 1 134.1051 -7.4
  151.1122 C10H15O+ 2 151.1117 3.29
  152.1155 C9[13]CH15O+ 1 152.1156 -0.96
  154.0979 C7H12N3O+ 2 154.0975 2.82
  155.101 C6[13]CH12N3O+ 1 155.1014 -2.73
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  123.1165 1100 28
  127.0867 1832 47
  131.0875 320 8
  133.1017 14240 371
  134.1041 1512 39
  151.1122 38260 999
  152.1155 6088 158
  154.0979 36548 954
  155.101 3292 85
//