ACCESSION: MSBNK-Eawag-EA267612
RECORD_TITLE: Lamotrigine; LC-ESI-ITFT; MS2; CE: 75%; 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 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$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0940000000-85279d67921a0106c4e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.04 CH4N3+ 1 58.04 0.11
68.0244 C2H2N3+ 1 68.0243 1.42
84.9838 C4H2Cl+ 1 84.984 -1.58
122.9996 C7H4Cl+ 1 122.9996 0.13
123.9954 C6H3ClN+ 1 123.9949 4.09
131.0603 C8H7N2+ 1 131.0604 -0.8
132.9607 C5H3Cl2+ 1 132.9606 0.59
138.0105 C7H5ClN+ 1 138.0105 0.27
149.0025 C8H4ClN+ 1 149.0027 -1.4
151.0052 C7H4ClN2+ 1 151.0058 -3.33
151.0184 C8H6ClN+ 1 151.0183 0.28
152.0135 C7H5ClN2+ 1 152.0136 -0.57
156.9606 C7H3Cl2+ 1 156.9606 0.12
158.9763 C7H5Cl2+ 1 158.9763 0.18
159.9715 C6H4Cl2N+ 1 159.9715 -0.07
164.0012 C7H3ClN3+ 1 164.001 0.97
165.0214 C8H6ClN2+ 1 165.0214 0.17
166.0292 C8H7ClN2+ 1 166.0292 -0.04
170.9639 C7H3Cl2N+ 1 170.9637 1.14
171.9715 C7H4Cl2N+ 1 171.9715 0.05
172.9668 C6H3Cl2N2+ 1 172.9668 -0.11
173.9871 C7H6Cl2N+ 1 173.9872 -0.24
176.0134 C9H5ClN2+ 1 176.0136 -0.89
178.0168 C8H5ClN3+ 1 178.0167 0.89
179.0249 C8H6ClN3+ 1 179.0245 2.14
183.9715 C8H4Cl2N+ 1 183.9715 -0.33
184.9793 C8H5Cl2N+ 1 184.9794 -0.14
185.9872 C8H6Cl2N+ 1 185.9872 -0.01
186.9824 C7H5Cl2N2+ 1 186.9824 -0.16
194.0355 C8H7ClN4+ 1 194.0354 0.64
194.9632 C9H3Cl2N+ 1 194.9637 -2.39
196.9665 C8H3Cl2N2+ 1 196.9668 -1.52
210.9825 C9H5Cl2N2+ 1 210.9824 0.14
211.9778 C8H4Cl2N3+ 1 211.9777 0.43
213.9937 C8H6Cl2N3+ 1 213.9933 1.73
220.0384 C9H7ClN5+ 1 220.0384 -0.41
229.004 C8H7Cl2N4+ 1 229.0042 -0.86
256.0152 C9H8Cl2N5+ 1 256.0151 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
//
