ACCESSION: MSBNK-Eawag-EQ362705
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-006x-9000000000-10d85960c1117a15941e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -0.99
  59.0365 C2H5NO+ 1 59.0366 -1.61
  59.049 C3H7O+ 1 59.0491 -1.71
  65.0385 C5H5+ 1 65.0386 -1.64
  74.0599 C3H8NO+ 1 74.06 -2.16
  84.0444 C4H6NO+ 1 84.0444 0
  91.0541 C7H7+ 1 91.0542 -1.5
  108.0805 C7H10N+ 1 108.0808 -2.64
  112.0391 C5H6NO2+ 1 112.0393 -1.83
  115.0539 C9H7+ 1 115.0542 -2.58
  116.0704 C5H10NO2+ 1 116.0706 -1.68
  117.0696 C9H9+ 1 117.0699 -2.11
  120.0806 C8H10N+ 1 120.0808 -1.88
  132.0806 C9H10N+ 1 132.0808 -1.03
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  56.0494 805659.2 4
  59.0365 2102321.5 10
  59.049 396190.5 2
  65.0385 2741368.2 14
  74.0599 135028224 699
  84.0444 910054.3 4
  91.0541 192812352 999
  108.0805 765769.7 3
  112.0391 676837.6 3
  115.0539 474926.8 2
  116.0704 3698302.5 19
  117.0696 822732.6 4
  120.0806 250069 1
  132.0806 1068825.8 5
//