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MassBank Record: MSBNK-Eawag-EQ314602

Vildagliptin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Eawag-EQ314602
RECORD_TITLE: Vildagliptin; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0udi-0901000000-2828160e08a306467998
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 1 59.0491 1.33
  70.0651 C4H8N+ 1 70.0651 -0.37
  93.0698 C7H9+ 1 93.0699 -0.61
  95.049 C6H7O+ 1 95.0491 -0.96
  97.076 C5H9N2+ 1 97.076 -0.05
  107.0855 C8H11+ 1 107.0855 0.22
  109.0648 C7H9O+ 1 109.0648 0.45
  127.0865 C6H11N2O+ 1 127.0866 -0.39
  133.1012 C10H13+ 1 133.1012 0.02
  151.1119 C10H15O+ 1 151.1117 0.98
  154.0976 C7H12N3O+ 1 154.0975 0.85
  304.2021 C17H26N3O2+ 1 304.202 0.51
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  59.0492 362017.9 2
  70.0651 5172244.7 29
  93.0698 3337478.6 19
  95.049 1249633.3 7
  97.076 13032612.2 74
  107.0855 1478180.2 8
  109.0648 289500.5 1
  127.0865 2810151.7 16
  133.1012 1353283.4 7
  151.1119 32249759.1 184
  154.0976 174330724 999
  304.2021 35170452.8 201
//

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