ACCESSION: MSBNK-Eawag-EA267607
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0kmi-0900000000-bb97e1aecda1747cbf29
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.04 CH4N3+ 1 58.04 0.46
  68.0245 C2H2N3+ 1 68.0243 1.86
  108.9839 C6H2Cl+ 1 108.984 -0.59
  115.0288 C7H3N2+ 1 115.0291 -2.04
  122.9998 C7H4Cl+ 1 122.9996 1.35
  123.9949 C6H3ClN+ 1 123.9949 0.05
  131.0605 C8H7N2+ 1 131.0604 0.96
  132.9608 C5H3Cl2+ 1 132.9606 1.41
  138.0104 C7H5ClN+ 1 138.0105 -0.82
  144.9604 C6H3Cl2+ 1 144.9606 -1.74
  147.9949 C8H3ClN+ 1 147.9949 0.18
  150.0105 C8H5ClN+ 1 150.0105 -0.16
  151.0057 C7H4ClN2+ 1 151.0058 -0.08
  151.0184 C8H6ClN+ 1 151.0183 0.61
  152.0136 C7H5ClN2+ 1 152.0136 0.08
  156.9607 C7H3Cl2+ 1 156.9606 0.56
  158.9763 C7H5Cl2+ 1 158.9763 -0.08
  159.9718 C6H4Cl2N+ 1 159.9715 1.62
  164.001 C7H3ClN3+ 1 164.001 -0.13
  165.0215 C8H6ClN2+ 1 165.0214 0.47
  166.0293 C8H7ClN2+ 1 166.0292 0.56
  170.9638 C7H3Cl2N+ 1 170.9637 0.55
  171.9717 C7H4Cl2N+ 1 171.9715 0.69
  172.9668 C6H3Cl2N2+ 1 172.9668 0.23
  173.9872 C7H6Cl2N+ 1 173.9872 -0.18
  178.0171 C8H5ClN3+ 1 178.0167 2.63
  179.0248 C8H6ClN3+ 1 179.0245 2.03
  183.9718 C8H4Cl2N+ 1 183.9715 1.25
  184.9794 C8H5Cl2N+ 1 184.9794 0.08
  186.9824 C7H5Cl2N2+ 1 186.9824 0.05
  194.9643 C9H3Cl2N+ 1 194.9637 3.2
  210.9825 C9H5Cl2N2+ 1 210.9824 0.52
  211.9779 C8H4Cl2N3+ 1 211.9777 1.04
  229.0041 C8H7Cl2N4+ 1 229.0042 -0.73
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  58.04 34575.6 207
  68.0245 9259.7 55
  108.9839 11042.2 66
  115.0288 6926.7 41
  122.9998 27513.3 165
  123.9949 24701.1 148
  131.0605 16816.7 101
  132.9608 19538.6 117
  138.0104 15467.1 93
  144.9604 9614.7 57
  147.9949 6584.1 39
  150.0105 5199.5 31
  151.0057 11251.3 67
  151.0184 58075.5 349
  152.0136 56968.9 342
  156.9607 89351.3 537
  158.9763 82718.6 497
  159.9718 43348.4 260
  164.001 20780.3 124
  165.0215 32135.8 193
  166.0293 53637.8 322
  170.9638 33344.5 200
  171.9717 61283.8 368
  172.9668 166111.2 999
  173.9872 9474.7 56
  178.0171 7920.6 47
  179.0248 5141.2 30
  183.9718 46302.7 278
  184.9794 8377.8 50
  186.9824 48298.6 290
  194.9643 12836.8 77
  210.9825 70055.6 421
  211.9779 15180.5 91
  229.0041 6574.5 39
//