ACCESSION: MSBNK-Eawag-EQ362709
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 180; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3627
CH$NAME: Lacosamide
CH$NAME: N2-Acetyl-N-benzyl-O-methyl-D-serinamide
CH$NAME: 2-acetamido-N-benzyl-3-methoxypropanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C13H18N2O3
CH$EXACT_MASS: 250.13174
CH$SMILES: CC(=O)NC(COC)C(=O)NCC1=CC=CC=C1
CH$IUPAC: InChI=1S/C13H18N2O3/c1-10(16)15-12(9-18-2)13(17)14-8-11-6-4-3-5-7-11/h3-7,12H,8-9H2,1-2H3,(H,14,17)(H,15,16)
CH$LINK: CAS
175481-36-4
CH$LINK: PUBCHEM
CID:21634109
CH$LINK: INCHIKEY
VPPJLAIAVCUEMN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
10266281
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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 5.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 251.138
MS$FOCUSED_ION: PRECURSOR_M/Z 251.139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$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$SPLASH: splash10-014i-9000000000-42975009c153dc66fcdc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.83
51.0229 C4H3+ 1 51.0229 -1.3
53.0021 C3HO+ 1 53.0022 -0.96
53.9974 C2NO+ 1 53.9974 -1.11
56.0494 C3H6N+ 1 56.0495 -1.88
58.0287 C2H4NO+ 1 58.0287 -1.04
59.0365 C2H5NO+ 1 59.0366 -1.44
61.0072 C5H+ 1 61.0073 -1.74
62.015 C5H2+ 1 62.0151 -1.15
63.0228 C5H3+ 1 63.0229 -1.69
65.0385 C5H5+ 1 65.0386 -1.64
67.989 C3O2+ 1 67.9893 -3.54
74.0599 C3H8NO+ 1 74.06 -1.89
77.0384 C6H5+ 1 77.0386 -2.55
89.0384 C7H5+ 1 89.0386 -1.53
91.0541 C7H7+ 1 91.0542 -1.28
95.0491 C6H7O+ 1 95.0491 -0.85
115.0541 C9H7+ 1 115.0542 -0.75
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
50.0151 1050476.6 25
51.0229 1980832.8 48
53.0021 1296615.2 31
53.9974 311467.8 7
56.0494 86440.8 2
58.0287 56257.8 1
59.0365 2358622 57
61.0072 234098.2 5
62.015 1242283.9 30
63.0228 4927948.5 120
65.0385 40704816 999
67.989 378564.4 9
74.0599 687040.8 16
77.0384 57046.5 1
89.0384 490217.2 12
91.0541 19242400 472
95.0491 101326.9 2
115.0541 81298.1 1
//
