ACCESSION: MSBNK-Eawag-EQ362754
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-055b-3920000000-b06450808bdfc906e519
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
57.0345 C3H5O- 1 57.0346 -0.85
58.0298 C2H4NO- 1 58.0298 -0.64
59.0138 C2H3O2- 1 59.0139 -0.39
66.0349 C4H4N- 1 66.0349 -0.65
68.0142 C3H2NO- 1 68.0142 0.19
68.0508 C4H6N- 1 68.0506 3.19
70.0299 C3H4NO- 1 70.0298 0.32
77.0396 C6H5- 1 77.0397 -1.61
82.0298 C4H4NO- 1 82.0298 -0.58
84.0454 C4H6NO- 1 84.0455 -0.8
85.0169 C3H3NO2- 1 85.0169 -0.43
86.0611 C4H8NO- 1 86.0611 -0.2
90.0349 C6H4N- 1 90.0349 -0.7
91.0553 C7H7- 1 91.0553 -0.15
92.0507 C6H6N- 1 92.0506 1.93
93.0345 C6H5O- 1 93.0346 -0.95
96.0329 C4H4N2O- 1 96.0329 -0.53
97.0406 C4H5N2O- 1 97.0407 -0.89
98.0246 C4H4NO2- 1 98.0248 -1.24
99.0325 C4H5NO2- 1 99.0326 -1.18
100.0403 C4H6NO2- 1 100.0404 -0.72
102.0348 C7H4N- 1 102.0349 -0.91
104.0505 C7H6N- 1 104.0506 -0.6
105.0709 C8H9- 1 105.071 -1.08
106.0661 C7H8N- 1 106.0662 -1.35
108.0217 C6H4O2- 1 108.0217 0.57
108.0328 C5H4N2O- 1 108.0329 -0.94
110.0247 C5H4NO2- 1 110.0248 -0.11
111.02 C4H3N2O2- 1 111.02 -0.19
112.0404 C5H6NO2- 1 112.0404 -0.37
114.0563 C5H8NO2- 1 114.0561 1.91
116.0506 C8H6N- 1 116.0506 0.23
118.03 C7H4NO- 1 118.0298 1.04
118.0663 C8H8N- 1 118.0662 0.57
119.0501 C8H7O- 1 119.0502 -1.33
120.0456 C7H6NO- 1 120.0455 1.1
121.0295 C7H5O2- 1 121.0295 0.31
130.0661 C9H8N- 1 130.0662 -0.79
131.0375 C8H5NO- 1 131.0377 -1.32
132.0454 C8H6NO- 1 132.0455 -0.74
133.0658 C9H9O- 1 133.0659 -0.82
134.0611 C8H8NO- 1 134.0611 -0.35
142.0508 C6H8NO3- 1 142.051 -1.03
143.0612 C9H7N2- 1 143.0615 -1.83
146.0244 C8H4NO2- 1 146.0248 -2.62
146.0609 C9H8NO- 1 146.0611 -1.69
148.0768 C9H10NO- 1 148.0768 0.22
150.0559 C8H8NO2- 1 150.0561 -1.15
156.0816 C11H10N- 1 156.0819 -1.43
157.0773 C10H9N2- 1 157.0771 1.07
158.061 C10H8NO- 1 158.0611 -1
161.0719 C9H9N2O- 1 161.072 -0.72
164.0353 C8H6NO3- 1 164.0353 0.02
171.0927 C11H11N2- 1 171.0928 -0.19
174.0923 C11H12NO- 1 174.0924 -0.91
175.0876 C10H11N2O- 1 175.0877 -0.38
184.0641 C11H8N2O- 1 184.0642 -0.5
190.0873 C11H12NO2- 1 190.0874 -0.22
199.0876 C12H11N2O- 1 199.0877 -0.48
201.067 C11H9N2O2- 1 201.067 0.19
202.0748 C11H10N2O2- 1 202.0748 -0.08
207.1138 C11H15N2O2- 1 207.1139 -0.44
217.0979 C12H13N2O2- 1 217.0983 -1.57
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
57.0345 179678.1 246
58.0298 67212.3 92
59.0138 42258.8 57
66.0349 6717.3 9
68.0142 2865.7 3
68.0508 1699.8 2
70.0299 32316.8 44
77.0396 5732.5 7
82.0298 22598.6 30
84.0454 338228.6 463
85.0169 18685.4 25
86.0611 3342.5 4
90.0349 6224.2 8
91.0553 28826.7 39
92.0507 1316.8 1
93.0345 3182.2 4
96.0329 10990.2 15
97.0406 5677.9 7
98.0246 8092.5 11
99.0325 2497.9 3
100.0403 3259.7 4
102.0348 37408 51
104.0505 52933.7 72
105.0709 1644 2
106.0661 2477 3
108.0217 1686 2
108.0328 1624.9 2
110.0247 43968.6 60
111.02 212768 291
112.0404 33622.9 46
114.0563 1663.6 2
116.0506 75780.4 103
118.03 17822.3 24
118.0663 16592.4 22
119.0501 3289.1 4
120.0456 6581.8 9
121.0295 26429.3 36
130.0661 34000.1 46
131.0375 2421.3 3
132.0454 53111.4 72
133.0658 12312 16
134.0611 86307.7 118
142.0508 9704.7 13
143.0612 1480.9 2
146.0244 1859 2
146.0609 1962.7 2
148.0768 729469.5 999
150.0559 7800.8 10
156.0816 3492.9 4
157.0773 2144.2 2
158.061 12108.7 16
161.0719 6385.7 8
164.0353 3418.8 4
171.0927 62879.3 86
174.0923 12501.7 17
175.0876 451237.8 617
184.0641 70377.5 96
190.0873 10483.3 14
199.0876 91725.4 125
201.067 14076.3 19
202.0748 34741.4 47
207.1138 497775 681
217.0979 6566.1 8
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