ACCESSION: MSBNK-Athens_Univ-AU226605
RECORD_TITLE: Vildagliptin; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.281 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$FOCUSED_ION: BASE_PEAK 304.2043
MS$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$SPLASH: splash10-0ue9-0900000000-813cd0c1f6616a3aac1a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0654 C7H9O+ 2 109.0648 5.19
  123.1178 C9H15+ 1 123.1168 8.09
  127.0868 C6H11N2O+ 1 127.0866 1.82
  131.0844 C10H11+ 2 131.0855 -8.36
  133.1014 C10H13+ 1 133.1012 2.02
  134.105 C5H14N2O2+ 1 134.105 0.22
  151.1123 C10H15O+ 2 151.1117 3.99
  152.1158 C8H14N3+ 2 152.1182 -15.68
  154.0978 C7H12N3O+ 2 154.0975 2.17
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  109.0654 340 35
  123.1178 656 68
  127.0868 352 36
  131.0844 444 46
  133.1014 7488 786
  134.105 768 80
  151.1123 9516 999
  152.1158 1076 112
  154.0978 3704 388
//