ACCESSION: MSBNK-Eawag-EQ362706
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-006x-9000000000-a4a84e856336c94d0768
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0494 C3H6N+ 1 56.0495 -1.53
  59.0365 C2H5NO+ 1 59.0366 -1.61
  59.0491 C3H7O+ 1 59.0491 -1.04
  63.0228 C5H3+ 1 63.0229 -2.64
  65.0385 C5H5+ 1 65.0386 -1.48
  74.0599 C3H8NO+ 1 74.06 -2.16
  84.0443 C4H6NO+ 1 84.0444 -1.07
  91.0541 C7H7+ 1 91.0542 -1.5
  103.0541 C8H7+ 1 103.0542 -1.23
  112.039 C5H6NO2+ 1 112.0393 -2.36
  115.0541 C9H7+ 1 115.0542 -1.27
  116.0703 C5H10NO2+ 1 116.0706 -2.37
  117.0697 C9H9+ 1 117.0699 -1.25
  120.0807 C8H10N+ 1 120.0808 -0.46
  132.0806 C9H10N+ 1 132.0808 -1.48
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  56.0494 1340332.9 7
  59.0365 3565272.2 19
  59.0491 250433.3 1
  63.0228 267002.9 1
  65.0385 9111031 49
  74.0599 97745608 529
  84.0443 388984.9 2
  91.0541 184271552 999
  103.0541 294027 1
  112.039 258877.3 1
  115.0541 763362.8 4
  116.0703 460138.5 2
  117.0697 434411.4 2
  120.0807 292680.6 1
  132.0806 349648 1
//