ACCESSION: EA267606
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; 75%; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0399 1 CH4N3+ 58.04 -0.58
  115.0285 1 C7H3N2+ 115.0291 -4.56
  122.9996 1 C7H4Cl+ 122.9996 -0.12
  123.9945 1 C6H3ClN+ 123.9949 -3.17
  131.0605 1 C8H7N2+ 131.0604 1.11
  132.9606 1 C5H3Cl2+ 132.9606 -0.01
  138.0106 1 C7H5ClN+ 138.0105 0.56
  146.9768 1 C6H5Cl2+ 146.9763 3.46
  150.0104 1 C8H5ClN+ 150.0105 -0.82
  151.0182 1 C8H6ClN+ 151.0183 -0.65
  152.0136 1 C7H5ClN2+ 152.0136 0.02
  156.9606 1 C7H3Cl2+ 156.9606 -0.08
  158.9761 1 C7H5Cl2+ 158.9763 -0.83
  159.9712 1 C6H4Cl2N+ 159.9715 -2.07
  164.0013 1 C7H3ClN3+ 164.001 1.7
  165.0212 1 C8H6ClN2+ 165.0214 -1.41
  166.0292 1 C8H7ClN2+ 166.0292 -0.41
  170.9635 1 C7H3Cl2N+ 170.9637 -1.32
  171.9715 1 C7H4Cl2N+ 171.9715 -0.3
  172.9666 1 C6H3Cl2N2+ 172.9668 -0.75
  173.9871 1 C7H6Cl2N+ 173.9872 -0.58
  176.0134 1 C9H5ClN2+ 176.0136 -0.84
  178.0168 1 C8H5ClN3+ 178.0167 0.61
  179.0243 1 C8H6ClN3+ 179.0245 -1.15
  183.9716 1 C8H4Cl2N+ 183.9715 0.27
  185.9865 1 C8H6Cl2N+ 185.9872 -3.88
  186.9823 1 C7H5Cl2N2+ 186.9824 -0.43
  194.0356 1 C8H7ClN4+ 194.0354 1.31
  196.9666 1 C8H3Cl2N2+ 196.9668 -0.81
  210.9823 1 C9H5Cl2N2+ 210.9824 -0.43
  211.9776 1 C8H4Cl2N3+ 211.9777 -0.37
  213.994 1 C8H6Cl2N3+ 213.9933 2.95
  220.0386 1 C9H7ClN5+ 220.0384 0.5
  229.0038 1 C8H7Cl2N4+ 229.0042 -1.78
  256.015 1 C9H8Cl2N5+ 256.0151 -0.3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  58.0399 51486.7 280
  115.0285 3524.8 19
  122.9996 27896.4 152
  123.9945 8808.7 48
  131.0605 8102.7 44
  132.9606 6873.5 37
  138.0106 10387.6 56
  146.9768 3444.6 18
  150.0104 4211.8 22
  151.0182 69289.6 378
  152.0136 43789.5 238
  156.9606 82102.6 448
  158.9761 105936.8 578
  159.9712 30841.6 168
  164.0013 7786.7 42
  165.0212 49007.5 267
  166.0292 105595.1 576
  170.9635 15681.6 85
  171.9715 104827.2 572
  172.9666 80184.4 437
  173.9871 22634.6 123
  176.0134 3622.7 19
  178.0168 19143 104
  179.0243 10947.7 59
  183.9716 62959 343
  185.9865 12713.1 69
  186.9823 122825.3 670
  194.0356 4374.7 23
  196.9666 8448.7 46
  210.9823 158664.3 865
  211.9776 40222.2 219
  213.994 6652.2 36
  220.0386 21431.1 116
  229.0038 22595.5 123
  256.015 183067.1 999
