ACCESSION: MSBNK-UFZ-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
CH$LINK: COMPTOX DTXSID2023195

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
//