ACCESSION: MSBNK-Eawag-EQ362755
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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 5.0 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$SPLASH: splash10-0a59-8900000000-29d7d9f70c002c504cbc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0191 C3H2N- 1 52.0193 -3.7
  57.0345 C3H5O- 1 57.0346 -0.85
  58.0298 C2H4NO- 1 58.0298 -0.64
  59.0138 C2H3O2- 1 59.0139 -0.56
  66.0349 C4H4N- 1 66.0349 -0.65
  68.0142 C3H2NO- 1 68.0142 -0.25
  70.0299 C3H4NO- 1 70.0298 0.47
  72.0456 C3H6NO- 1 72.0455 2.12
  77.0396 C6H5- 1 77.0397 -0.31
  82.0297 C4H4NO- 1 82.0298 -1.19
  84.0454 C4H6NO- 1 84.0455 -0.68
  85.0168 C3H3NO2- 1 85.0169 -1.02
  90.0348 C6H4N- 1 90.0349 -1.36
  91.0553 C7H7- 1 91.0553 -0.15
  93.0345 C6H5O- 1 93.0346 -1.38
  96.0329 C4H4N2O- 1 96.0329 -0.01
  97.0406 C4H5N2O- 1 97.0407 -1.41
  98.0246 C4H4NO2- 1 98.0248 -1.65
  99.0326 C4H5NO2- 1 99.0326 -0.07
  102.0348 C7H4N- 1 102.0349 -1.2
  104.0505 C7H6N- 1 104.0506 -0.51
  108.0215 C6H4O2- 1 108.0217 -1.37
  108.0328 C5H4N2O- 1 108.0329 -1.4
  110.0247 C5H4NO2- 1 110.0248 -0.65
  111.02 C4H3N2O2- 1 111.02 -0.28
  112.0404 C5H6NO2- 1 112.0404 0.34
  116.0506 C8H6N- 1 116.0506 -0.2
  118.0299 C7H4NO- 1 118.0298 0.36
  118.066 C8H8N- 1 118.0662 -2.06
  119.05 C8H7O- 1 119.0502 -2.09
  121.0295 C7H5O2- 1 121.0295 -0.27
  130.0663 C9H8N- 1 130.0662 0.75
  132.0455 C8H6NO- 1 132.0455 -0.21
  133.0655 C9H9O- 1 133.0659 -2.62
  134.0612 C8H8NO- 1 134.0611 0.17
  142.0511 C6H8NO3- 1 142.051 0.66
  146.0613 C9H8NO- 1 146.0611 0.98
  148.0768 C9H10NO- 1 148.0768 0.15
  158.0609 C10H8NO- 1 158.0611 -1.76
  171.0927 C11H11N2- 1 171.0928 -0.19
  175.0876 C10H11N2O- 1 175.0877 -0.72
  184.064 C11H8N2O- 1 184.0642 -0.99
  199.0878 C12H11N2O- 1 199.0877 0.67
  201.0664 C11H9N2O2- 1 201.067 -2.74
  202.0747 C11H10N2O2- 1 202.0748 -0.48
  207.1138 C11H15N2O2- 1 207.1139 -0.44
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  52.0191 1240.9 5
  57.0345 222548.9 999
  58.0298 68795.6 308
  59.0138 24032.7 107
  66.0349 5292.7 23
  68.0142 5702.4 25
  70.0299 12955.9 58
  72.0456 1436.7 6
  77.0396 2048.3 9
  82.0297 18948.6 85
  84.0454 206752.6 928
  85.0168 15430.2 69
  90.0348 2198 9
  91.0553 16364.1 73
  93.0345 7670.2 34
  96.0329 9941.8 44
  97.0406 4609.6 20
  98.0246 5499.5 24
  99.0326 2230.4 10
  102.0348 14965.1 67
  104.0505 16692.8 74
  108.0215 2365.7 10
  108.0328 1504 6
  110.0247 29343.9 131
  111.02 129403.5 580
  112.0404 10541.1 47
  116.0506 58930.2 264
  118.0299 4943.1 22
  118.066 2570.9 11
  119.05 2028.4 9
  121.0295 23428.9 105
  130.0663 17178.2 77
  132.0455 27427.6 123
  133.0655 5724.4 25
  134.0612 20845.1 93
  142.0511 2900 13
  146.0613 2265.7 10
  148.0768 146372.3 657
  158.0609 2974.6 13
  171.0927 30738.1 137
  175.0876 36885.2 165
  184.064 25803.3 115
  199.0878 21527.6 96
  201.0664 1749.5 7
  202.0747 2314 10
  207.1138 38581.7 173
//