ACCESSION: EA267612
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; 75%; R=15000; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.04 1 CH4N3+ 58.04 0.11
  68.0244 1 C2H2N3+ 68.0243 1.42
  84.9838 1 C4H2Cl+ 84.984 -1.58
  122.9996 1 C7H4Cl+ 122.9996 0.13
  123.9954 1 C6H3ClN+ 123.9949 4.09
  131.0603 1 C8H7N2+ 131.0604 -0.8
  132.9607 1 C5H3Cl2+ 132.9606 0.59
  138.0105 1 C7H5ClN+ 138.0105 0.27
  149.0025 1 C8H4ClN+ 149.0027 -1.4
  151.0052 1 C7H4ClN2+ 151.0058 -3.33
  151.0184 1 C8H6ClN+ 151.0183 0.28
  152.0135 1 C7H5ClN2+ 152.0136 -0.57
  156.9606 1 C7H3Cl2+ 156.9606 0.12
  158.9763 1 C7H5Cl2+ 158.9763 0.18
  159.9715 1 C6H4Cl2N+ 159.9715 -0.07
  164.0012 1 C7H3ClN3+ 164.001 0.97
  165.0214 1 C8H6ClN2+ 165.0214 0.17
  166.0292 1 C8H7ClN2+ 166.0292 -0.04
  170.9639 1 C7H3Cl2N+ 170.9637 1.14
  171.9715 1 C7H4Cl2N+ 171.9715 0.05
  172.9668 1 C6H3Cl2N2+ 172.9668 -0.11
  173.9871 1 C7H6Cl2N+ 173.9872 -0.24
  176.0134 1 C9H5ClN2+ 176.0136 -0.89
  178.0168 1 C8H5ClN3+ 178.0167 0.89
  179.0249 1 C8H6ClN3+ 179.0245 2.14
  183.9715 1 C8H4Cl2N+ 183.9715 -0.33
  184.9793 1 C8H5Cl2N+ 184.9794 -0.14
  185.9872 1 C8H6Cl2N+ 185.9872 -0.01
  186.9824 1 C7H5Cl2N2+ 186.9824 -0.16
  194.0355 1 C8H7ClN4+ 194.0354 0.64
  194.9632 1 C9H3Cl2N+ 194.9637 -2.39
  196.9665 1 C8H3Cl2N2+ 196.9668 -1.52
  210.9825 1 C9H5Cl2N2+ 210.9824 0.14
  211.9778 1 C8H4Cl2N3+ 211.9777 0.43
  213.9937 1 C8H6Cl2N3+ 213.9933 1.73
  220.0384 1 C9H7ClN5+ 220.0384 -0.41
  229.004 1 C8H7Cl2N4+ 229.0042 -0.86
  256.0152 1 C9H8Cl2N5+ 256.0151 0.21
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  58.04 30795.4 266
  68.0244 2636 22
  84.9838 1904.3 16
  122.9996 14486.2 125
  123.9954 2782.2 24
  131.0603 3910.4 33
  132.9607 2833 24
  138.0105 6215.8 53
  149.0025 2243.4 19
  151.0052 1932 16
  151.0184 34289.9 296
  152.0135 22418.7 193
  156.9606 51701.7 446
  158.9763 66812.9 577
  159.9715 18348.1 158
  164.0012 5014.3 43
  165.0214 28013.8 241
  166.0292 58880.9 508
  170.9639 9914.5 85
  171.9715 62579.2 540
  172.9668 46037.9 397
  173.9871 16200.4 139
  176.0134 2624.1 22
  178.0168 12205.2 105
  179.0249 4569.7 39
  183.9715 32794.3 283
  184.9793 3760.5 32
  185.9872 12782.9 110
  186.9824 75092.8 648
  194.0355 2503.2 21
  194.9632 2736.6 23
  196.9665 7776.7 67
  210.9825 107610.8 929
  211.9778 26736.8 230
  213.9937 3776.5 32
  220.0384 11905.7 102
  229.004 18072.4 156
  256.0152 115655.1 999
