ACCESSION: MSBNK-Eawag-EA267614
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-0ab9-0790000000-036c53ed1835e3d33348
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9997 C7H4Cl+ 1 122.9996 0.7
  138.0108 C7H5ClN+ 1 138.0105 1.86
  150.0104 C8H5ClN+ 1 150.0105 -0.42
  151.0184 C8H6ClN+ 1 151.0183 0.47
  156.9607 C7H3Cl2+ 1 156.9606 0.75
  158.9763 C7H5Cl2+ 1 158.9763 -0.08
  165.0214 C8H6ClN2+ 1 165.0214 -0.01
  166.0293 C8H7ClN2+ 1 166.0292 0.2
  171.9715 C7H4Cl2N+ 1 171.9715 -0.24
  173.9872 C7H6Cl2N+ 1 173.9872 -0.18
  179.0246 C8H6ClN3+ 1 179.0245 0.91
  183.9716 C8H4Cl2N+ 1 183.9715 0.32
  185.9872 C8H6Cl2N+ 1 185.9872 -0.01
  186.9825 C7H5Cl2N2+ 1 186.9824 0.32
  193.0402 C9H8ClN3+ 1 193.0401 0.23
  210.9824 C9H5Cl2N2+ 1 210.9824 -0.24
  211.9781 C8H4Cl2N3+ 1 211.9777 1.94
  213.9933 C8H6Cl2N3+ 1 213.9933 0.05
  220.0384 C9H7ClN5+ 1 220.0384 -0.13
  221.0462 C9H8ClN5+ 1 221.0463 -0.38
  229.0043 C8H7Cl2N4+ 1 229.0042 0.27
  238.9883 C9H5Cl2N4+ 1 238.9886 -1
  256.015 C9H8Cl2N5+ 1 256.0151 -0.42
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  122.9997 2619.8 24
  138.0108 2045.8 19
  150.0104 3590.4 33
  151.0184 8148.5 76
  156.9607 1780.2 16
  158.9763 21182.6 197
  165.0214 20317.5 189
  166.0293 33834.2 315
  171.9715 10780.4 100
  173.9872 16519.9 154
  179.0246 3595.6 33
  183.9716 8998.2 84
  185.9872 43756.8 408
  186.9825 19996.3 186
  193.0402 15957.6 148
  210.9824 55419.9 517
  211.9781 1963.6 18
  213.9933 13067.1 122
  220.0384 51307 479
  221.0462 13519.9 126
  229.0043 8464.2 79
  238.9883 1896.5 17
  256.015 106993.5 999
//