ACCESSION: MSBNK-Eawag-EA267606
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$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$SPLASH: splash10-0a4i-0930000000-9a68c83a3573a48cf6c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0399 CH4N3+ 1 58.04 -0.58
115.0285 C7H3N2+ 1 115.0291 -4.56
122.9996 C7H4Cl+ 1 122.9996 -0.12
123.9945 C6H3ClN+ 1 123.9949 -3.17
131.0605 C8H7N2+ 1 131.0604 1.11
132.9606 C5H3Cl2+ 1 132.9606 -0.01
138.0106 C7H5ClN+ 1 138.0105 0.56
146.9768 C6H5Cl2+ 1 146.9763 3.46
150.0104 C8H5ClN+ 1 150.0105 -0.82
151.0182 C8H6ClN+ 1 151.0183 -0.65
152.0136 C7H5ClN2+ 1 152.0136 0.02
156.9606 C7H3Cl2+ 1 156.9606 -0.08
158.9761 C7H5Cl2+ 1 158.9763 -0.83
159.9712 C6H4Cl2N+ 1 159.9715 -2.07
164.0013 C7H3ClN3+ 1 164.001 1.7
165.0212 C8H6ClN2+ 1 165.0214 -1.41
166.0292 C8H7ClN2+ 1 166.0292 -0.41
170.9635 C7H3Cl2N+ 1 170.9637 -1.32
171.9715 C7H4Cl2N+ 1 171.9715 -0.3
172.9666 C6H3Cl2N2+ 1 172.9668 -0.75
173.9871 C7H6Cl2N+ 1 173.9872 -0.58
176.0134 C9H5ClN2+ 1 176.0136 -0.84
178.0168 C8H5ClN3+ 1 178.0167 0.61
179.0243 C8H6ClN3+ 1 179.0245 -1.15
183.9716 C8H4Cl2N+ 1 183.9715 0.27
185.9865 C8H6Cl2N+ 1 185.9872 -3.88
186.9823 C7H5Cl2N2+ 1 186.9824 -0.43
194.0356 C8H7ClN4+ 1 194.0354 1.31
196.9666 C8H3Cl2N2+ 1 196.9668 -0.81
210.9823 C9H5Cl2N2+ 1 210.9824 -0.43
211.9776 C8H4Cl2N3+ 1 211.9777 -0.37
213.994 C8H6Cl2N3+ 1 213.9933 2.95
220.0386 C9H7ClN5+ 1 220.0384 0.5
229.0038 C8H7Cl2N4+ 1 229.0042 -1.78
256.015 C9H8Cl2N5+ 1 256.0151 -0.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
58.0399 51486.7 280
115.0285 3524.8 19
122.9996 27896.4 152
123.9945 8808.7 48
131.0605 8102.7 44
132.9606 6873.5 37
138.0106 10387.6 56
146.9768 3444.6 18
150.0104 4211.8 22
151.0182 69289.6 378
152.0136 43789.5 238
156.9606 82102.6 448
158.9761 105936.8 578
159.9712 30841.6 168
164.0013 7786.7 42
165.0212 49007.5 267
166.0292 105595.1 576
170.9635 15681.6 85
171.9715 104827.2 572
172.9666 80184.4 437
173.9871 22634.6 123
176.0134 3622.7 19
178.0168 19143 104
179.0243 10947.7 59
183.9716 62959 343
185.9865 12713.1 69
186.9823 122825.3 670
194.0356 4374.7 23
196.9666 8448.7 46
210.9823 158664.3 865
211.9776 40222.2 219
213.994 6652.2 36
220.0386 21431.1 116
229.0038 22595.5 123
256.015 183067.1 999
//
