ACCESSION: EA267610
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; 45%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  151.0182 1 C8H6ClN+ 151.0183 -0.92
  156.9607 1 C7H3Cl2+ 156.9606 0.5
  158.9763 1 C7H5Cl2+ 158.9763 -0.08
  165.0214 1 C8H6ClN2+ 165.0214 -0.32
  166.0292 1 C8H7ClN2+ 166.0292 -0.16
  171.9716 1 C7H4Cl2N+ 171.9715 0.29
  173.9873 1 C7H6Cl2N+ 173.9872 0.91
  183.9714 1 C8H4Cl2N+ 183.9715 -0.98
  185.9871 1 C8H6Cl2N+ 185.9872 -0.33
  186.9825 1 C7H5Cl2N2+ 186.9824 0.37
  193.0406 1 C9H8ClN3+ 193.0401 2.66
  196.9661 1 C8H3Cl2N2+ 196.9668 -3.25
  210.9824 1 C9H5Cl2N2+ 210.9824 0.05
  211.9767 1 C8H4Cl2N3+ 211.9777 -4.43
  213.9938 1 C8H6Cl2N3+ 213.9933 2.34
  220.0386 1 C9H7ClN5+ 220.0384 0.55
  221.0459 1 C9H8ClN5+ 221.0463 -1.56
  229.0042 1 C8H7Cl2N4+ 229.0042 -0.3
  256.0154 1 C9H8Cl2N5+ 256.0151 1.11
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  151.0182 5982.5 3
  156.9607 3481.3 1
  158.9763 9470.9 5
  165.0214 12258.8 6
  166.0292 19571.2 11
  171.9716 14601.9 8
  173.9873 9841.7 5
  183.9714 6584.5 3
  185.9871 15922.2 9
  186.9825 16622.4 9
  193.0406 3330.7 1
  196.9661 2175.4 1
  210.9824 34898.7 19
  211.9767 2240.2 1
  213.9938 3656 2
  220.0386 16797.1 9
  221.0459 3465.4 1
  229.0042 7445 4
  256.0154 1765961.5 999
