ACCESSION: MSBNK-Eawag-EQ362708
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00kf-9000000000-db6225e4e3a9d91d9ca0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -1.3
53.0022 C3HO+ 1 53.0022 -0.4
53.9973 C2NO+ 1 53.9974 -2.59
56.0493 C3H6N+ 1 56.0495 -2.24
58.0287 C2H4NO+ 1 58.0287 -1.04
59.0365 C2H5NO+ 1 59.0366 -1.44
61.0072 C5H+ 1 61.0073 -1.42
62.0151 C5H2+ 1 62.0151 -0.19
63.0228 C5H3+ 1 63.0229 -1.69
65.0385 C5H5+ 1 65.0386 -1.48
67.9891 C3O2+ 1 67.9893 -2.22
74.0599 C3H8NO+ 1 74.06 -2.03
89.0383 C7H5+ 1 89.0386 -2.99
91.0541 C7H7+ 1 91.0542 -1.28
95.049 C6H7O+ 1 95.0491 -1.17
103.0542 C8H7+ 1 103.0542 -0.74
115.0541 C9H7+ 1 115.0542 -1.45
117.0571 C8H7N+ 1 117.0573 -2.06
130.0646 C9H8N+ 1 130.0651 -3.89
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
50.0151 514047.4 8
51.0229 1003893.1 17
53.0022 680944.2 11
53.9973 104162.7 1
56.0493 588429.1 10
58.0287 60633.6 1
59.0365 4044248.8 69
61.0072 99880.6 1
62.0151 399521.5 6
63.0228 3259080.2 55
65.0385 50005140 854
67.9891 133320.2 2
74.0599 4909504 83
89.0383 136458.3 2
91.0541 58444232 999
95.049 76508 1
103.0542 110285.5 1
115.0541 112190.8 1
117.0571 95402.9 1
130.0646 66855.4 1
//
