ACCESSION: MSBNK-Eawag-EQ362752
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0ar1-0890000000-1b77632c19d94b402f89
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -1.02
57.9933 CNO2- 1 57.9935 -1.76
58.0298 C2H4NO- 1 58.0298 -0.99
59.0138 C2H3O2- 1 59.0139 -0.73
68.0506 C4H6N- 1 68.0506 0.4
70.03 C3H4NO- 1 70.0298 2.04
77.0395 C6H5- 1 77.0397 -2.39
82.0298 C4H4NO- 1 82.0298 -0.58
84.0454 C4H6NO- 1 84.0455 -1.28
86.0611 C4H8NO- 1 86.0611 -0.55
98.0247 C4H4NO2- 1 98.0248 -0.53
102.0348 C7H4N- 1 102.0349 -1.3
104.0504 C7H6N- 1 104.0506 -1.37
110.0246 C5H4NO2- 1 110.0248 -1.02
111.0199 C4H3N2O2- 1 111.02 -0.91
112.0403 C5H6NO2- 1 112.0404 -0.64
114.056 C5H8NO2- 1 114.0561 -0.63
116.0503 C8H6N- 1 116.0506 -2.26
118.0297 C7H4NO- 1 118.0298 -1.16
120.0453 C7H6NO- 1 120.0455 -1.23
130.0658 C9H8N- 1 130.0662 -3.1
131.0377 C8H5NO- 1 131.0377 0.44
132.0454 C8H6NO- 1 132.0455 -0.51
134.0611 C8H8NO- 1 134.0611 -0.58
142.0511 C6H8NO3- 1 142.051 0.66
146.0612 C9H8NO- 1 146.0611 0.15
148.0768 C9H10NO- 1 148.0768 0.02
158.0613 C10H8NO- 1 158.0611 0.9
159.0563 C9H7N2O- 1 159.0564 -0.73
162.056 C9H8NO2- 1 162.0561 -0.2
171.0927 C11H11N2- 1 171.0928 -0.36
174.0922 C11H12NO- 1 174.0924 -1.59
175.0876 C10H11N2O- 1 175.0877 -0.67
184.064 C11H8N2O- 1 184.0642 -1.26
187.0872 C11H11N2O- 1 187.0877 -2.44
199.0876 C12H11N2O- 1 199.0877 -0.38
201.0668 C11H9N2O2- 1 201.067 -0.6
202.0747 C11H10N2O2- 1 202.0748 -0.38
207.1138 C11H15N2O2- 1 207.1139 -0.54
217.0981 C12H13N2O2- 1 217.0983 -0.6
231.1137 C13H15N2O2- 1 231.1139 -0.91
234.0647 C11H10N2O4- 1 234.0646 0.36
249.1243 C13H17N2O3- 1 249.1245 -0.59
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.0345 58752 13
57.9933 10409.5 2
58.0298 29192.1 6
59.0138 27233.2 6
68.0506 7934.2 1
70.03 6125.8 1
77.0395 16844.9 3
82.0298 18169.1 4
84.0454 353792.4 79
86.0611 9828 2
98.0247 11701 2
102.0348 24727.5 5
104.0504 58762.3 13
110.0246 33755.7 7
111.0199 23587 5
112.0403 79619.2 17
114.056 18542.9 4
116.0503 6628.8 1
118.0297 18457.2 4
120.0453 10720.6 2
130.0658 13487.9 3
131.0377 8221.6 1
132.0454 83374.6 18
134.0611 54057.1 12
142.0511 8919.9 2
146.0612 26789.9 6
148.0768 3072422.5 691
158.0613 9951.6 2
159.0563 105420.8 23
162.056 7723.7 1
171.0927 30769 6
174.0922 68901.6 15
175.0876 4171731.5 938
184.064 31908.1 7
187.0872 22593 5
199.0876 947077.4 213
201.0668 75616.6 17
202.0747 357165.7 80
207.1138 4440599 999
217.0981 4253968.5 957
231.1137 10664.4 2
234.0647 10965.6 2
249.1243 329591.9 74
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