ACCESSION: MSBNK-Eawag-EA267613
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 90%; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0kmi-0900000000-eba38744d927d1c39a74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.04 CH4N3+ 1 58.04 0.46
  68.0244 C2H2N3+ 1 68.0243 0.54
  84.984 C4H2Cl+ 1 84.984 0.89
  108.984 C6H2Cl+ 1 108.984 0.51
  115.0291 C7H3N2+ 1 115.0291 0.13
  122.9996 C7H4Cl+ 1 122.9996 0.21
  123.9948 C6H3ClN+ 1 123.9949 -0.11
  131.0604 C8H7N2+ 1 131.0604 0.27
  132.9606 C5H3Cl2+ 1 132.9606 -0.01
  138.0106 C7H5ClN+ 1 138.0105 0.41
  144.9607 C6H3Cl2+ 1 144.9606 0.47
  147.9948 C8H3ClN+ 1 147.9949 -0.09
  149.0027 C8H4ClN+ 1 149.0027 0.41
  150.0104 C8H5ClN+ 1 150.0105 -0.42
  151.0058 C7H4ClN2+ 1 151.0058 0.25
  151.0184 C8H6ClN+ 1 151.0183 0.34
  152.0136 C7H5ClN2+ 1 152.0136 0.41
  156.9607 C7H3Cl2+ 1 156.9606 0.18
  158.9763 C7H5Cl2+ 1 158.9763 0.18
  159.9716 C6H4Cl2N+ 1 159.9715 0.43
  164.0011 C7H3ClN3+ 1 164.001 0.36
  165.0214 C8H6ClN2+ 1 165.0214 0.05
  166.0293 C8H7ClN2+ 1 166.0292 0.38
  170.9638 C7H3Cl2N+ 1 170.9637 0.43
  171.9716 C7H4Cl2N+ 1 171.9715 0.34
  172.9668 C6H3Cl2N2+ 1 172.9668 0.29
  173.9871 C7H6Cl2N+ 1 173.9872 -0.47
  176.0136 C9H5ClN2+ 1 176.0136 0.19
  178.0167 C8H5ClN3+ 1 178.0167 0.44
  183.9716 C8H4Cl2N+ 1 183.9715 0.48
  184.9794 C8H5Cl2N+ 1 184.9794 -0.03
  186.9824 C7H5Cl2N2+ 1 186.9824 0
  194.9637 C9H3Cl2N+ 1 194.9637 0.12
  196.9671 C8H3Cl2N2+ 1 196.9668 1.83
  210.9824 C9H5Cl2N2+ 1 210.9824 0.05
  211.9777 C8H4Cl2N3+ 1 211.9777 -0.14
  220.0376 C9H7ClN5+ 1 220.0384 -4.04
  229.004 C8H7Cl2N4+ 1 229.0042 -0.91
  256.0153 C9H8Cl2N5+ 1 256.0151 0.71
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.04 18518.5 203
  68.0244 3623.2 39
  84.984 3595.8 39
  108.984 7352.9 80
  115.0291 5970.8 65
  122.9996 20982.9 230
  123.9948 11546.7 126
  131.0604 7831.5 85
  132.9606 10996.9 120
  138.0106 7929.5 87
  144.9607 5449.8 59
  147.9948 2274 24
  149.0027 1822.9 20
  150.0104 2218.3 24
  151.0058 6247 68
  151.0184 34786.5 381
  152.0136 37895.6 415
  156.9607 45937.8 504
  158.9763 45806.4 502
  159.9716 25612.8 281
  164.0011 14967.9 164
  165.0214 15106.3 165
  166.0293 33010.3 362
  170.9638 17666.9 193
  171.9716 29776.5 326
  172.9668 91011.2 999
  173.9871 5039 55
  176.0136 2299.2 25
  178.0167 5484.9 60
  183.9716 22181 243
  184.9794 5181.1 56
  186.9824 25115 275
  194.9637 8851.3 97
  196.9671 1246.3 13
  210.9824 36939.7 405
  211.9777 8144.9 89
  220.0376 2746.7 30
  229.004 4124.1 45
  256.0153 9623.8 105
//