MassBank Record: UA008601



 Lamotrigine; LC-ESI-QFT; MS2; CE: 80%; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008601
RECORD_TITLE: Lamotrigine; LC-ESI-QFT; MS2; CE: 80%; R=35000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 86

CH$NAME: Lamotrigine CH$NAME: Lamotrigin 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$SMILES: c1cc(c(c(c1)Cl)Cl)c2c(nc(nn2)N)N CH$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
AC$INSTRUMENT: Q Exactive Orbitrap Plus Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 18.235 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 256.015 MS$FOCUSED_ION: PRECURSOR_M/Z 256.0151 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: REANALYZE Peaks with 5% peaks ratio cutoff MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-0ab9-1910000000-3423db4394b4af9a7a0b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.0401 CH4N3+ 1 58.04 2.66 68.0244 C2H2N3+ 1 68.0243 1.1 84.984 C4H2Cl+ 1 84.984 0.16 108.984 C6H2Cl+ 1 108.984 0 122.9996 C7H4Cl+ 1 122.9996 0.2 123.9949 C6H3ClN+ 1 123.9949 0.39 131.0604 C8H7N2+ 1 131.0604 0.11 132.9606 C5H3Cl2+ 1 132.9606 -0.07 138.0105 C7H5ClN+ 1 138.0105 -0.21 144.9605 C6H3Cl2+ 1 144.9606 -0.93 147.9948 C8H3ClN+ 1 147.9949 -0.55 150.0104 C8H5ClN+ 1 150.0105 -0.76 151.0059 C7H4ClN2+ 1 151.0058 0.98 151.0184 C8H6ClN+ 1 151.0183 0.35 152.0136 C7H5ClN2+ 1 152.0136 0.26 156.9607 C7H3Cl2+ 1 156.9606 0.22 158.9763 C7H5Cl2+ 1 158.9763 -0.07 159.9715 C6H4Cl2N+ 1 159.9715 0.05 162.9712 C6H5Cl2O+ 1 162.9712 -0.15 164.001 C7H3ClN3+ 1 164.001 -0.18 165.0214 C8H6ClN2+ 1 165.0214 0.08 166.0292 C8H7ClN2+ 1 166.0292 0.07 170.9637 C7H3Cl2N+ 1 170.9637 -0.15 171.9715 C7H4Cl2N+ 1 171.9715 -0.41 172.9668 C6H3Cl2N2+ 1 172.9668 0.05 173.9872 C7H6Cl2N+ 1 173.9872 -0.14 178.0166 C8H5ClN3+ 1 178.0167 -0.1 179.0244 C8H6ClN3+ 1 179.0245 -0.69 183.9715 C8H4Cl2N+ 1 183.9715 -0.04 184.9667 C7H3Cl2N2+ 1 184.9668 -0.43 184.9794 C8H5Cl2N+ 1 184.9794 0.3 186.9824 C7H5Cl2N2+ 1 186.9824 -0.08 194.9637 C9H3Cl2N+ 1 194.9637 0.1 210.9824 C9H5Cl2N2+ 1 210.9824 -0.08 211.9776 C8H4Cl2N3+ 1 211.9777 -0.46 220.0385 C9H7ClN5+ 1 220.0384 0.14 229.0041 C8H7Cl2N4+ 1 229.0042 -0.43 256.0153 C9H8Cl2N5+ 1 256.0151 0.64 PK$NUM_PEAK: 38 PK$PEAK: m/z int. rel.int. 58.0401 10530297 891 68.0244 1363132 115 84.984 1091131.8 92 108.984 944339.9 79 122.9996 4532145.5 383 123.9949 1512321.9 128 131.0604 2387373.2 202 132.9606 1299262.8 109 138.0105 1893181.5 160 144.9605 1016160.9 86 147.9948 714800.6 60 150.0104 623219.6 52 151.0059 848568.6 71 151.0184 7043017 596 152.0136 6819817.5 577 156.9607 11686193 989 158.9763 11800262 999 159.9715 3874161.8 327 162.9712 953264.9 80 164.001 1658604.4 140 165.0214 4009398.8 339 166.0292 8285776.5 701 170.9637 2176021.8 184 171.9715 7089445 600 172.9668 10154687 859 173.9872 1518772.8 128 178.0166 1557046.9 131 179.0244 879641.2 74 183.9715 5839655.5 494 184.9667 632800.2 53 184.9794 636811.5 53 186.9824 6541692.5 553 194.9637 758675.4 64 210.9824 10529293 891 211.9776 2499872.8 211 220.0385 1234538.6 104 229.0041 747408.8 63 256.0153 3394306 287 //