ACCESSION: MSBNK-Eawag-EA267610
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2676
CH$NAME: Lamotrigine
CH$NAME: 6-(2,3-dichlorophenyl)-1,2,4-triazine-3,5-diamine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C9H7Cl2N5
CH$EXACT_MASS: 255.0079
CH$SMILES: Cl-c(ccc1)c(Cl)c1-c(nnc2N)c(n2)N
CH$IUPAC: InChI=1S/C9H7Cl2N5/c10-5-3-1-2-4(6(5)11)7-8(12)14-9(13)16-15-7/h1-3H,(H4,12,13,14,16)
CH$LINK: CAS
84057-84-1
CH$LINK: KEGG
D00354
CH$LINK: PUBCHEM
CID:3878
CH$LINK: INCHIKEY
PYZRQGJRPPTADH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3741
CH$LINK: COMPTOX
DTXSID2023195
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$CHROMATOGRAPHY: RETENTION_TIME 5.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 256.016
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0151
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0090000000-1e756e80b9a7d4b0dd18
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
151.0182 C8H6ClN+ 1 151.0183 -0.92
156.9607 C7H3Cl2+ 1 156.9606 0.5
158.9763 C7H5Cl2+ 1 158.9763 -0.08
165.0214 C8H6ClN2+ 1 165.0214 -0.32
166.0292 C8H7ClN2+ 1 166.0292 -0.16
171.9716 C7H4Cl2N+ 1 171.9715 0.29
173.9873 C7H6Cl2N+ 1 173.9872 0.91
183.9714 C8H4Cl2N+ 1 183.9715 -0.98
185.9871 C8H6Cl2N+ 1 185.9872 -0.33
186.9825 C7H5Cl2N2+ 1 186.9824 0.37
193.0406 C9H8ClN3+ 1 193.0401 2.66
196.9661 C8H3Cl2N2+ 1 196.9668 -3.25
210.9824 C9H5Cl2N2+ 1 210.9824 0.05
211.9767 C8H4Cl2N3+ 1 211.9777 -4.43
213.9938 C8H6Cl2N3+ 1 213.9933 2.34
220.0386 C9H7ClN5+ 1 220.0384 0.55
221.0459 C9H8ClN5+ 1 221.0463 -1.56
229.0042 C8H7Cl2N4+ 1 229.0042 -0.3
256.0154 C9H8Cl2N5+ 1 256.0151 1.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
151.0182 5982.5 3
156.9607 3481.3 1
158.9763 9470.9 5
165.0214 12258.8 6
166.0292 19571.2 11
171.9716 14601.9 8
173.9873 9841.7 5
183.9714 6584.5 3
185.9871 15922.2 9
186.9825 16622.4 9
193.0406 3330.7 1
196.9661 2175.4 1
210.9824 34898.7 19
211.9767 2240.2 1
213.9938 3656 2
220.0386 16797.1 9
221.0459 3465.4 1
229.0042 7445 4
256.0154 1765961.5 999
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