ACCESSION: MSBNK-Eawag-EQ362701
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0a4l-1900000000-9e7a22f1c899d478352a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.0599 C3H8NO+ 1 74.06 -2.43
  91.0541 C7H7+ 1 91.0542 -1.5
  108.0806 C7H10N+ 1 108.0808 -1.81
  112.0391 C5H6NO2+ 1 112.0393 -1.74
  116.0704 C5H10NO2+ 1 116.0706 -1.59
  144.0653 C6H10NO3+ 1 144.0655 -1.25
  160.0755 C10H10NO+ 1 160.0757 -1.31
  164.1068 C10H14NO+ 1 164.107 -1.22
  174.0913 C11H12NO+ 1 174.0913 -0.46
  177.102 C10H13N2O+ 1 177.1022 -1.35
  202.0863 C12H12NO2+ 1 202.0863 0.07
  209.1282 C11H17N2O2+ 1 209.1285 -1.17
  219.1126 C12H15N2O2+ 1 219.1128 -1.07
  233.128 C13H17N2O2+ 1 233.1285 -2.08
  251.1387 C13H19N2O3+ 1 251.139 -1.39
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  74.0599 7413550.5 34
  91.0541 65250188 300
  108.0806 216726496 999
  112.0391 3425613.2 15
  116.0704 68995440 318
  144.0653 59806496 275
  160.0755 449558.7 2
  164.1068 544263.9 2
  174.0913 278724.3 1
  177.102 14250612 65
  202.0863 498196.8 2
  209.1282 13258008 61
  219.1126 16538468 76
  233.128 910466.3 4
  251.1387 7676905.5 35
//