ACCESSION: MSBNK-Eawag-EQ314603
RECORD_TITLE: Vildagliptin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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-5900000000-797e5126c08d2be98d02
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0492 C3H7O+ 1 59.0491 0.83
67.0542 C5H7+ 1 67.0542 -0.1
69.07 C5H9+ 1 69.0699 1.21
70.0651 C4H8N+ 1 70.0651 -0.51
77.0386 C6H5+ 1 77.0386 -0.35
79.0542 C6H7+ 1 79.0542 0.04
81.0699 C6H9+ 1 81.0699 -0.08
91.0542 C7H7+ 1 91.0542 -0.73
93.0699 C7H9+ 1 93.0699 -0.18
95.0491 C6H7O+ 1 95.0491 -0.22
97.076 C5H9N2+ 1 97.076 -0.05
99.0917 C5H11N2+ 1 99.0917 -0.25
105.0699 C8H9+ 1 105.0699 0.51
107.0855 C8H11+ 1 107.0855 0.03
109.0648 C7H9O+ 1 109.0648 -0.2
109.1012 C8H13+ 1 109.1012 0.12
123.1168 C9H15+ 1 123.1168 -0.54
127.0865 C6H11N2O+ 1 127.0866 -0.62
133.1012 C10H13+ 1 133.1012 -0.13
151.1118 C10H15O+ 1 151.1117 0.45
154.0975 C7H12N3O+ 1 154.0975 0.27
304.202 C17H26N3O2+ 1 304.202 0.15
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
59.0492 1572705.6 18
67.0542 128076.1 1
69.07 96175.7 1
70.0651 15210474.8 174
77.0386 211147.2 2
79.0542 233378.1 2
81.0699 1319474.4 15
91.0542 1121991.1 12
93.0699 18964992.4 217
95.0491 7331428.8 84
97.076 53872222.9 618
99.0917 417420.6 4
105.0699 479897.9 5
107.0855 8947172.3 102
109.0648 2186903.8 25
109.1012 292042.2 3
123.1168 672694.9 7
127.0865 3031741.7 34
133.1012 6113971 70
151.1118 42644647.7 489
154.0975 87079806.9 999
304.202 1410604.1 16
//
