ACCESSION: MSBNK-Athens_Univ-AU152806
RECORD_TITLE: Lamotrigine; LC-ESI-QTOF; MS2; CE: RAMP 20.0-30.0 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1528
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$EXACT_MASS: 255.0078506
CH$SMILES: c1cc(c(c(c1)Cl)Cl)c2c([nH]c(=N)nn2)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$LINK: CHEBI
6367
CH$LINK: KEGG
D00354
CH$LINK: PUBCHEM
CID:3878
CH$LINK: INCHIKEY
PYZRQGJRPPTADH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
3741
CH$LINK: COMPTOX
DTXSID2023195
AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY RAMP 20.0-30.0 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.476 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 256.0154
MS$FOCUSED_ION: PRECURSOR_M/Z 256.0151
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-0a4i-0090000000-0ca7be847ef73a25032b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0392 CH4N3+ 1 58.04 -14.17
151.0178 C8H6ClN+ 2 151.0183 -3.75
156.9598 C7H3Cl2+ 1 156.9606 -5.29
158.9755 C7H5Cl2+ 2 158.9763 -4.72
160.9728 C7H5Cl[37]Cl+ 1 160.9739 -6.66
165.0209 C8H6ClN2+ 2 165.0214 -3.14
166.0287 C8H7ClN2+ 2 166.0292 -3.07
168.0252 C8H7[37]ClN2+ 1 168.0268 -9.93
171.971 C7H4Cl2N+ 1 171.9715 -2.84
173.968 C7H4Cl[37]ClN+ 1 173.9691 -6.41
173.9866 C7H6Cl2N+ 2 173.9872 -3.42
183.9712 C8H4Cl2N+ 1 183.9715 -1.93
185.9682 C8H4Cl[37]ClN+ 1 185.9691 -4.92
185.9866 C8H6Cl2N+ 2 185.9872 -3.17
186.9824 C7H5Cl2N2+ 2 186.9824 -0.16
187.9838 C8H6Cl[37]ClN+ 1 187.9848 -4.99
188.9788 C7H5Cl[37]ClN2+ 1 188.98 -6.27
210.9827 C9H5Cl2N2+ 1 210.9824 1.11
211.9798 C8H4Cl2N3+ 1 211.9777 10.14
212.9793 C9H5Cl[37]ClN2+ 1 212.98 -3.25
213.9755 C8H4Cl[37]ClN3+ 1 213.9753 0.86
220.0384 C9H7ClN5+ 1 220.0384 -0.05
229.0039 C8H7Cl2N4+ 1 229.0042 -1.52
256.0157 C9H8Cl2N5+ 1 256.0151 2.34
257.0182 C8[13]CH8Cl2N5+ 1 257.019 -3.38
258.0126 C9H8Cl[37]ClN5+ 1 258.0127 -0.65
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
58.0392 18604 19
151.0178 8272 8
156.9598 6192 6
158.9755 15412 15
160.9728 9332 9
165.0209 16416 16
166.0287 26064 26
168.0252 4988 5
171.971 16940 17
173.968 10976 11
173.9866 5864 5
183.9712 10300 10
185.9682 5460 5
185.9866 10952 11
186.9824 21248 21
187.9838 6924 7
188.9788 13184 13
210.9827 42700 43
211.9798 7852 8
212.9793 24960 25
213.9755 5040 5
220.0384 15268 15
229.0039 10364 10
256.0157 976648 999
257.0182 91184 93
258.0126 560940 573
//
