ACCESSION: MSBNK-Eawag-EA267611
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-0490000000-a29a09ef58e19c7e62e1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.04 CH4N3+ 1 58.04 -0.06
  122.9997 C7H4Cl+ 1 122.9996 0.78
  138.0106 C7H5ClN+ 1 138.0105 1.06
  146.976 C6H5Cl2+ 1 146.9763 -1.99
  150.0104 C8H5ClN+ 1 150.0105 -0.49
  151.0183 C8H6ClN+ 1 151.0183 -0.32
  152.0135 C7H5ClN2+ 1 152.0136 -0.57
  156.9606 C7H3Cl2+ 1 156.9606 -0.01
  158.9763 C7H5Cl2+ 1 158.9763 -0.01
  159.9716 C6H4Cl2N+ 1 159.9715 0.37
  165.0214 C8H6ClN2+ 1 165.0214 0.05
  166.0292 C8H7ClN2+ 1 166.0292 -0.04
  171.9715 C7H4Cl2N+ 1 171.9715 -0.12
  172.9671 C6H3Cl2N2+ 1 172.9668 1.62
  173.9872 C7H6Cl2N+ 1 173.9872 0.05
  178.0165 C8H5ClN3+ 1 178.0167 -0.74
  179.0243 C8H6ClN3+ 1 179.0245 -0.71
  183.9716 C8H4Cl2N+ 1 183.9715 0.32
  185.9872 C8H6Cl2N+ 1 185.9872 0.37
  186.9824 C7H5Cl2N2+ 1 186.9824 0.11
  193.0401 C9H8ClN3+ 1 193.0401 -0.24
  196.9669 C8H3Cl2N2+ 1 196.9668 0.46
  210.9824 C9H5Cl2N2+ 1 210.9824 0.1
  211.9779 C8H4Cl2N3+ 1 211.9777 0.85
  213.993 C8H6Cl2N3+ 1 213.9933 -1.4
  220.0383 C9H7ClN5+ 1 220.0384 -0.59
  221.046 C9H8ClN5+ 1 221.0463 -1.42
  229.0041 C8H7Cl2N4+ 1 229.0042 -0.47
  238.9882 C9H5Cl2N4+ 1 238.9886 -1.58
  256.0153 C9H8Cl2N5+ 1 256.0151 0.52
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.04 13993.4 18
  122.9997 8260.9 11
  138.0106 1834.7 2
  146.976 1866.1 2
  150.0104 4031.2 5
  151.0183 26285 35
  152.0135 5324 7
  156.9606 29581.8 39
  158.9763 52371.6 70
  159.9716 3334.3 4
  165.0214 38336.7 51
  166.0292 59338.6 79
  171.9715 66346 88
  172.9671 5151.3 6
  173.9872 23706.7 31
  178.0165 9011.9 12
  179.0243 5597.4 7
  183.9716 33480.5 44
  185.9872 25201.5 33
  186.9824 62052.5 83
  193.0401 8040.6 10
  196.9669 6956.3 9
  210.9824 116780.5 156
  211.9779 20051.4 26
  213.993 9557.9 12
  220.0383 33817.4 45
  221.046 3707.2 4
  229.0041 25251.8 33
  238.9882 2267.7 3
  256.0153 745182.4 999
//