ACCESSION: MSBNK-Eawag-EQ314601
RECORD_TITLE: Vildagliptin; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3146

CH$NAME: Vildagliptin
CH$NAME: (2S)-1-[2-[(3-hydroxy-1-adamantyl)amino]-1-oxoethyl]-2-pyrrolidinecarbonitrile
CH$NAME: Equa
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₂₅N₃O₂
CH$EXACT_MASS: 303.19468
CH$SMILES: N#C[C@H]4N(C(=O)CNC13CC2CC(C1)CC(O)(C2)C3)CCC4
CH$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$LINK: PUBCHEM CID:6918537
CH$LINK: INCHIKEY SYOKIDBDQMKNDQ-XWTIBIIYSA-N
CH$LINK: CHEMSPIDER 5293734
CH$LINK: COMPTOX DTXSID80881091

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 2.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 304.202
MS$FOCUSED_ION: PRECURSOR_M/Z 304.202
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0udi-0309000000-4cc7261ec4a8a5eb3c50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.065 C4H8N+ 1 70.0651 -2.08
  93.0699 C7H9+ 1 93.0699 0.25
  95.0493 C6H7O+ 1 95.0491 1.56
  97.0759 C5H9N2+ 1 97.076 -0.87
  127.0865 C6H11N2O+ 1 127.0866 -0.94
  151.1116 C10H15O+ 1 151.1117 -1.07
  154.0975 C7H12N3O+ 1 154.0975 0.2
  304.2021 C17H26N3O2+ 1 304.202 0.38
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  70.065 573989.9 3
  93.0699 548092.6 3
  95.0493 286711 1
  97.0759 1439676.6 8
  127.0865 904275.6 5
  151.1116 3973191.2 22
  154.0975 73410408.8 413
  304.2021 177237511.6 999
//