ACCESSION: MSBNK-Eawag-EA267604
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0a4i-0090000000-d26cb5886894916aa1d8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0399 CH4N3+ 1 58.04 -2.13
  151.019 C8H6ClN+ 1 151.0183 4.45
  158.9761 C7H5Cl2+ 1 158.9763 -1.21
  165.0216 C8H6ClN2+ 1 165.0214 1.32
  166.0294 C8H7ClN2+ 1 166.0292 0.98
  171.9716 C7H4Cl2N+ 1 171.9715 0.4
  173.9865 C7H6Cl2N+ 1 173.9872 -3.8
  183.9713 C8H4Cl2N+ 1 183.9715 -1.09
  185.987 C8H6Cl2N+ 1 185.9872 -0.76
  186.9824 C7H5Cl2N2+ 1 186.9824 -0.11
  193.0401 C9H8ClN3+ 1 193.0401 -0.19
  210.9825 C9H5Cl2N2+ 1 210.9824 0.38
  211.9767 C8H4Cl2N3+ 1 211.9777 -4.71
  213.9937 C8H6Cl2N3+ 1 213.9933 1.69
  220.0384 C9H7ClN5+ 1 220.0384 -0.41
  229.0035 C8H7Cl2N4+ 1 229.0042 -3.14
  256.0154 C9H8Cl2N5+ 1 256.0151 1.22
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0399 5438 1
  151.019 9264.4 3
  158.9761 15834.4 5
  165.0216 16107 5
  166.0294 27789.3 10
  171.9716 20989.1 7
  173.9865 12140.5 4
  183.9713 12103.9 4
  185.987 26653.6 9
  186.9824 33981.4 12
  193.0401 8485.1 3
  210.9825 60576.7 21
  211.9767 5769.4 2
  213.9937 9750.3 3
  220.0384 27616 9
  229.0035 12984.5 4
  256.0154 2772484.4 999
//