MassBank Record: MSBNK-BAFG-CSL2311107298
ACCESSION: MSBNK-BAFG-CSL2311107298
RECORD_TITLE: 2-N-methyl-lamotrigine; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541
CH$NAME: 2-N-methyl-lamotrigine
CH$COMPOUND_CLASS: Metabolite; Pharmaceutical
CH$FORMULA: C10H9Cl2N5
CH$EXACT_MASS: 269.0235
CH$SMILES: CN1N=C(C2=CC=CC(Cl)=C2Cl)C(N)=NC1=N
CH$IUPAC: InChI=1S/C10H9Cl2N5/c1-17-10(14)15-9(13)8(16-17)5-3-2-4-6(11)7(5)12/h2-4H,1H3,(H3,13,14,15)
CH$LINK: CAS
NA
CH$LINK: INCHIKEY
ODYWNHAUROHCSD-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.444 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 270.0308
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0ab9-9800000000-ea04af72dcbf65a3e364
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
57.0492 31 999
68.0269 0.5 16
72.0578 0.8 25
72.9869 5 161
73.0076 0.7 22
74.0169 9.5 306
74.0573 0.5 16
75.025 3 96
76.0201 0.4 12
76.0314 0.7 22
77.0411 1.8 58
84.9834 0.6 19
86.0173 0.4 12
87.0223 1.8 58
88.0185 2.9 93
88.0322 1.3 41
89.0383 1.1 35
90.0335 0.4 12
96.9843 2.2 70
99.0095 4.2 135
100.0182 16.4 528
102.0354 1.4 45
103.0518 0.4 12
106.9451 0.6 19
108.9831 6.8 219
110.9987 0.7 22
114.0327 6.8 219
115.0296 0.4 12
115.0432 1.5 48
121.9895 1 32
122.9986 16.2 522
123.994 2.3 74
125.0021 0.5 16
132.9592 1.2 38
135.9941 2.5 80
137.0023 0.4 12
138.0088 1.1 35
144.9603 0.9 29
149.0046 0.6 19
150.0094 1.2 38
156.9597 0.8 25
164.0008 1.2 38
171.9704 0.9 29
//