ACCESSION: MSBNK-Eawag-EQ362751
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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 5.0 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$SPLASH: splash10-014j-0290000000-5281b1cac7b2aee88112
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
58.0297 C2H4NO- 1 58.0298 -2.88
77.0395 C6H5- 1 77.0397 -2.13
84.0454 C4H6NO- 1 84.0455 -1.52
104.0502 C7H6N- 1 104.0506 -3.39
112.0403 C5H6NO2- 1 112.0404 -1.27
114.056 C5H8NO2- 1 114.0561 -0.37
132.0454 C8H6NO- 1 132.0455 -0.51
148.0768 C9H10NO- 1 148.0768 0.02
159.0563 C9H7N2O- 1 159.0564 -0.35
174.0923 C11H12NO- 1 174.0924 -0.56
175.0876 C10H11N2O- 1 175.0877 -0.55
187.0876 C11H11N2O- 1 187.0877 -0.52
199.0876 C12H11N2O- 1 199.0877 -0.38
201.0668 C11H9N2O2- 1 201.067 -1
202.0746 C11H10N2O2- 1 202.0748 -0.62
207.1139 C11H15N2O2- 1 207.1139 -0.15
217.098 C12H13N2O2- 1 217.0983 -0.97
231.1129 C13H15N2O2- 1 231.1139 -4.42
249.1244 C13H17N2O3- 1 249.1245 -0.22
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
57.0345 15789.3 1
58.0297 15912.1 1
77.0395 12070.1 1
84.0454 121078.6 11
104.0502 20346 1
112.0403 29194.1 2
114.056 13310.3 1
132.0454 35020.4 3
148.0768 1682721.1 159
159.0563 96076.2 9
174.0923 26127.5 2
175.0876 1617445.1 153
187.0876 22284.7 2
199.0876 686237.4 65
201.0668 31702.1 3
202.0746 187573.2 17
207.1139 2944893.8 279
217.098 10519357 999
231.1129 17936.8 1
249.1244 3933361.5 373
//
