ACCESSION: MSBNK-Eawag-EQ362757
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 120; R=35000; [M-H]-
DATE: 2015.08.26
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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 5.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 295.1293
MS$FOCUSED_ION: PRECURSOR_M/Z 249.1245
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$SPLASH: splash10-0a4i-9100000000-0a551d37a244e7e42218
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0345 C3H5O- 1 57.0346 -0.85
  58.0298 C2H4NO- 1 58.0298 -0.82
  59.0138 C2H3O2- 1 59.0139 -0.9
  68.0142 C3H2NO- 1 68.0142 0.19
  82.0298 C4H4NO- 1 82.0298 -0.7
  84.0454 C4H6NO- 1 84.0455 -1.04
  85.0169 C3H3NO2- 1 85.0169 0.15
  93.0346 C6H5O- 1 93.0346 0.13
  102.0348 C7H4N- 1 102.0349 -1.59
  111.0197 C4H3N2O2- 1 111.02 -2.35
  116.0506 C8H6N- 1 116.0506 0.15
  121.0295 C7H5O2- 1 121.0295 -0.27
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  57.0345 90705.5 999
  58.0298 23911.6 263
  59.0138 10981.4 120
  68.0142 2047.2 22
  82.0298 2576.4 28
  84.0454 18076.1 199
  85.0169 1517.9 16
  93.0346 2300.6 25
  102.0348 2195.6 24
  111.0197 2086.5 22
  116.0506 9827.5 108
  121.0295 4444.3 48
//