ACCESSION: MSBNK-Eawag-EQ362756
RECORD_TITLE: Lacosamide; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-0a4i-9400000000-48ea8ecf4bcaacc74186
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
52.0191 C3H2N- 1 52.0193 -2.74
57.0345 C3H5O- 1 57.0346 -0.85
58.0298 C2H4NO- 1 58.0298 -0.64
59.0138 C2H3O2- 1 59.0139 -0.22
66.0349 C4H4N- 1 66.0349 -1.1
68.0141 C3H2NO- 1 68.0142 -1.28
70.0298 C3H4NO- 1 70.0298 -0.25
82.0298 C4H4NO- 1 82.0298 -1.06
84.0454 C4H6NO- 1 84.0455 -0.8
85.0168 C3H3NO2- 1 85.0169 -1.49
91.0553 C7H7- 1 91.0553 -0.04
93.0344 C6H5O- 1 93.0346 -1.59
96.0328 C4H4N2O- 1 96.0329 -0.74
102.0349 C7H4N- 1 102.0349 -0.61
104.0507 C7H6N- 1 104.0506 1.32
110.0248 C5H4NO2- 1 110.0248 0.71
111.02 C4H3N2O2- 1 111.02 -0.28
116.0505 C8H6N- 1 116.0506 -0.37
121.0294 C7H5O2- 1 121.0295 -0.44
130.066 C9H8N- 1 130.0662 -2.02
132.0452 C8H6NO- 1 132.0455 -1.87
134.0612 C8H8NO- 1 134.0611 0.54
143.0614 C9H7N2- 1 143.0615 -0.22
148.0768 C9H10NO- 1 148.0768 0.15
171.0925 C11H11N2- 1 171.0928 -1.53
184.0639 C11H8N2O- 1 184.0642 -1.58
199.0873 C12H11N2O- 1 199.0877 -1.84
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
52.0191 2113.3 11
57.0345 190413 999
58.0298 52760.7 276
59.0138 19650.6 103
66.0349 2963.6 15
68.0141 4831.9 25
70.0298 5158.5 27
82.0298 13169.2 69
84.0454 107879.7 565
85.0168 10920.9 57
91.0553 5271.1 27
93.0344 6409.8 33
96.0328 2658 13
102.0349 10278.6 53
104.0507 2315 12
110.0248 14160.5 74
111.02 58156.3 305
116.0505 32343.2 169
121.0294 19893 104
130.066 7857.5 41
132.0452 7204.8 37
134.0612 2509 13
143.0614 1427.4 7
148.0768 23297 122
171.0925 6282.6 32
184.0639 6430.5 33
199.0873 1911.8 10
//
