ACCESSION: MSBNK-Eawag-EQ314606
RECORD_TITLE: Vildagliptin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-0005-9100000000-5c5cb1119f70d6852572
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
55.0292 C2H3N2+ 1 55.0291 1.37
59.0492 C3H7O+ 1 59.0491 0.83
65.0386 C5H5+ 1 65.0386 0.67
67.0542 C5H7+ 1 67.0542 0.2
69.0335 C4H5O+ 1 69.0335 0.56
69.0698 C5H9+ 1 69.0699 -1.26
70.0651 C4H8N+ 1 70.0651 -0.08
71.0492 C4H7O+ 1 71.0491 1.39
77.0386 C6H5+ 1 77.0386 -0.22
79.0542 C6H7+ 1 79.0542 0.3
81.0699 C6H9+ 1 81.0699 0.16
83.0492 C5H7O+ 1 83.0491 0.47
91.0542 C7H7+ 1 91.0542 0.15
93.0699 C7H9+ 1 93.0699 0.04
95.0491 C6H7O+ 1 95.0491 -0.01
97.076 C5H9N2+ 1 97.076 0.16
105.0448 C6H5N2+ 1 105.0447 0.53
105.0699 C8H9+ 1 105.0699 0.41
107.0856 C8H11+ 1 107.0855 0.4
109.0648 C7H9O+ 1 109.0648 0.26
109.1012 C8H13+ 1 109.1012 0.3
119.0604 C7H7N2+ 1 119.0604 0.21
123.0803 C8H11O+ 1 123.0804 -0.74
123.1167 C9H15+ 1 123.1168 -0.71
127.0865 C6H11N2O+ 1 127.0866 -0.39
131.0856 C10H11+ 1 131.0855 0.41
133.1012 C10H13+ 1 133.1012 0.02
151.1118 C10H15O+ 1 151.1117 0.59
154.0975 C7H12N3O+ 1 154.0975 0.2
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
55.0292 863420.7 18
59.0492 1883451.8 39
65.0386 288211.7 6
67.0542 1434022.7 30
69.0335 452086.6 9
69.0698 51116.2 1
70.0651 10638803.3 222
71.0492 141010.2 2
77.0386 1693205.2 35
79.0542 2060376.9 43
81.0699 4165425 87
83.0492 89949.7 1
91.0542 9652984.9 202
93.0699 39351422.6 824
95.0491 27156962.7 568
97.076 47697355 999
105.0448 2194497.3 45
105.0699 3745730.5 78
107.0856 9162866.9 191
109.0648 6698895.5 140
109.1012 639057.2 13
119.0604 297760.3 6
123.0803 104789.1 2
123.1167 424783.9 8
127.0865 106244.6 2
131.0856 115353.1 2
133.1012 3065252.1 64
151.1118 2490000 52
154.0975 821914.9 17
//
