ACCESSION: MSBNK-Eawag-EA267601
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-0c09-0890000000-f7244245bf6816d03dc7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  122.9998 C7H4Cl+ 1 122.9996 1.19
  150.0111 C8H5ClN+ 1 150.0105 4.24
  151.0182 C8H6ClN+ 1 151.0183 -0.98
  158.9763 C7H5Cl2+ 1 158.9763 -0.14
  165.0214 C8H6ClN2+ 1 165.0214 -0.2
  166.0291 C8H7ClN2+ 1 166.0292 -0.83
  171.9715 C7H4Cl2N+ 1 171.9715 -0.18
  173.9871 C7H6Cl2N+ 1 173.9872 -0.35
  178.0169 C8H5ClN3+ 1 178.0167 1.23
  179.0246 C8H6ClN3+ 1 179.0245 0.8
  183.9715 C8H4Cl2N+ 1 183.9715 -0.28
  185.9872 C8H6Cl2N+ 1 185.9872 -0.17
  186.9825 C7H5Cl2N2+ 1 186.9824 0.54
  193.0402 C9H8ClN3+ 1 193.0401 0.28
  210.9824 C9H5Cl2N2+ 1 210.9824 0.05
  213.9934 C8H6Cl2N3+ 1 213.9933 0.57
  220.0384 C9H7ClN5+ 1 220.0384 -0.32
  221.0462 C9H8ClN5+ 1 221.0463 -0.56
  229.0045 C8H7Cl2N4+ 1 229.0042 1.32
  256.0146 C9H8Cl2N5+ 1 256.0151 -1.9
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  122.9998 9944.3 33
  150.0111 12497.4 42
  151.0182 22662.8 76
  158.9763 73416.1 247
  165.0214 63924.6 215
  166.0291 112530.8 379
  171.9715 39859.1 134
  173.9871 51107.6 172
  178.0169 5924.3 20
  179.0246 12163 41
  183.9715 37562.4 126
  185.9872 131560.1 444
  186.9825 60798.9 205
  193.0402 49123.5 165
  210.9824 190420.9 642
  213.9934 40272.6 135
  220.0384 154594.1 521
  221.0462 28464 96
  229.0045 24802 83
  256.0146 295867.3 999
//