ACCESSION: MSBNK-Eawag-EQ362703
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-006x-9300000000-8a3491c66d58d27a7954
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
59.0365 C2H5NO+ 1 59.0366 -1.78
59.0491 C3H7O+ 1 59.0491 -1.04
65.0384 C5H5+ 1 65.0386 -2.87
74.0599 C3H8NO+ 1 74.06 -2.03
84.0443 C4H6NO+ 1 84.0444 -0.95
91.0541 C7H7+ 1 91.0542 -1.39
108.0806 C7H10N+ 1 108.0808 -1.53
112.0392 C5H6NO2+ 1 112.0393 -1.29
115.0541 C9H7+ 1 115.0542 -1.01
116.0704 C5H10NO2+ 1 116.0706 -1.42
117.0696 C9H9+ 1 117.0699 -2.62
120.0806 C8H10N+ 1 120.0808 -1.8
132.0806 C9H10N+ 1 132.0808 -1.25
144.0654 C6H10NO3+ 1 144.0655 -1.04
148.0754 C9H10NO+ 1 148.0757 -2.03
160.0755 C10H10NO+ 1 160.0757 -0.94
164.1068 C10H14NO+ 1 164.107 -1.04
177.102 C10H13N2O+ 1 177.1022 -1.13
209.1282 C11H17N2O2+ 1 209.1285 -1.02
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
59.0365 280519.7 1
59.0491 488733.6 2
65.0384 515071.2 2
74.0599 120752192 605
84.0443 1326042.4 6
91.0541 199271664 999
108.0806 25486326 127
112.0392 4893509.5 24
115.0541 268406.3 1
116.0704 74117312 371
117.0696 977779.6 4
120.0806 674687.5 3
132.0806 1992859.4 9
144.0654 2173090 10
148.0754 1278674.8 6
160.0755 945654.4 4
164.1068 3925670.8 19
177.102 3742732.8 18
209.1282 2048444.2 10
//
