ACCESSION: MSBNK-Eawag-EQ314605
RECORD_TITLE: Vildagliptin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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: splash10-0002-9200000000-b511fd9b2243cdaf69cc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0292 C2H3N2+ 1 55.0291 1.37
59.0492 C3H7O+ 1 59.0491 0.83
67.0542 C5H7+ 1 67.0542 0.35
69.0335 C4H5O+ 1 69.0335 0.27
69.0699 C5H9+ 1 69.0699 0.63
70.0651 C4H8N+ 1 70.0651 -0.22
71.0492 C4H7O+ 1 71.0491 0.83
77.0385 C6H5+ 1 77.0386 -0.73
79.0542 C6H7+ 1 79.0542 0.17
81.0699 C6H9+ 1 81.0699 0.29
83.0492 C5H7O+ 1 83.0491 0.23
91.0542 C7H7+ 1 91.0542 0.04
93.0699 C7H9+ 1 93.0699 0.14
95.0491 C6H7O+ 1 95.0491 0.09
97.076 C5H9N2+ 1 97.076 0.16
105.0448 C6H5N2+ 1 105.0447 0.43
105.0699 C8H9+ 1 105.0699 0.32
107.0856 C8H11+ 1 107.0855 0.31
109.0648 C7H9O+ 1 109.0648 0.26
109.1011 C8H13+ 1 109.1012 -0.34
119.0603 C7H7N2+ 1 119.0604 -0.88
123.1168 C9H15+ 1 123.1168 -0.14
127.0866 C6H11N2O+ 1 127.0866 0.08
133.1012 C10H13+ 1 133.1012 0.1
151.1118 C10H15O+ 1 151.1117 0.52
154.0976 C7H12N3O+ 1 154.0975 0.4
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
55.0292 396918.7 5
59.0492 2051703.5 31
67.0542 985289.9 14
69.0335 363855.5 5
69.0699 90759.7 1
70.0651 14754666.8 223
71.0492 110047.2 1
77.0385 735098.7 11
79.0542 1496596.6 22
81.0699 3823265.3 57
83.0492 88950.3 1
91.0542 5787830.9 87
93.0699 43728855.1 661
95.0491 21835001.2 330
97.076 66087121 999
105.0448 910105.4 13
105.0699 2634110.5 39
107.0856 12678680.2 191
109.0648 6072762.1 91
109.1011 610459.4 9
119.0603 70983.4 1
123.1168 644565.8 9
127.0866 878644.5 13
133.1012 5661163.7 85
151.1118 10204571.8 154
154.0976 6926532 104
//
