ACCESSION: MSBNK-Eawag-EA267605
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-0a4i-0590000000-528845465e0a140f6b60
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0399 CH4N3+ 1 58.04 -0.41
  122.9995 C7H4Cl+ 1 122.9996 -0.85
  138.0111 C7H5ClN+ 1 138.0105 4.32
  150.0102 C8H5ClN+ 1 150.0105 -1.95
  151.0185 C8H6ClN+ 1 151.0183 0.87
  152.0137 C7H5ClN2+ 1 152.0136 1
  156.9607 C7H3Cl2+ 1 156.9606 0.43
  158.9762 C7H5Cl2+ 1 158.9763 -0.33
  159.9718 C6H4Cl2N+ 1 159.9715 1.56
  165.0214 C8H6ClN2+ 1 165.0214 -0.2
  166.0292 C8H7ClN2+ 1 166.0292 -0.35
  171.9715 C7H4Cl2N+ 1 171.9715 -0.01
  172.9669 C6H3Cl2N2+ 1 172.9668 0.64
  173.9872 C7H6Cl2N+ 1 173.9872 -0.01
  178.0161 C8H5ClN3+ 1 178.0167 -3.27
  179.0248 C8H6ClN3+ 1 179.0245 2.09
  183.9716 C8H4Cl2N+ 1 183.9715 0.59
  185.9873 C8H6Cl2N+ 1 185.9872 0.75
  186.9824 C7H5Cl2N2+ 1 186.9824 -0.21
  193.0393 C9H8ClN3+ 1 193.0401 -4.18
  194.0353 C8H7ClN4+ 1 194.0354 -0.44
  196.9667 C8H3Cl2N2+ 1 196.9668 -0.35
  210.9824 C9H5Cl2N2+ 1 210.9824 -0.28
  211.9775 C8H4Cl2N3+ 1 211.9777 -0.7
  213.9929 C8H6Cl2N3+ 1 213.9933 -2.14
  220.0384 C9H7ClN5+ 1 220.0384 -0.41
  221.0467 C9H8ClN5+ 1 221.0463 1.97
  229.0042 C8H7Cl2N4+ 1 229.0042 0.05
  256.0149 C9H8Cl2N5+ 1 256.0151 -0.69
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  58.0399 27603.9 25
  122.9995 18031.8 16
  138.0111 5018.8 4
  150.0102 8498.9 7
  151.0185 43286.9 39
  152.0137 13079.3 12
  156.9607 44559.2 41
  158.9762 81842 75
  159.9718 6484.4 5
  165.0214 54540.5 50
  166.0292 101461.4 93
  171.9715 110373.4 101
  172.9669 11655.3 10
  173.9872 35349.6 32
  178.0161 10995.8 10
  179.0248 10207.9 9
  183.9716 61501 56
  185.9873 46422.5 42
  186.9824 113509.9 104
  193.0393 9494.4 8
  194.0353 4401.1 4
  196.9667 16240.1 14
  210.9824 199376.9 183
  211.9775 34141.6 31
  213.9929 16123.6 14
  220.0384 43851.1 40
  221.0467 5256.7 4
  229.0042 45920.4 42
  256.0149 1084474.3 999
//