ACCESSION: MSBNK-Athens_Univ-AU252506
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; CE: Ramp 27.3-40.9 eV; R=35000; [M+H]+
DATE: 2019.04.08
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2525

CH$NAME: Lapatinib
CH$NAME: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₉H₂₆ClFN₄O₄S
CH$EXACT_MASS: 580.1347322
CH$SMILES: CS(=O)(=O)CCNCC1=CC=C(O1)C1=CC2=C(C=C1)N=CN=C2NC1=CC(Cl)=C(OCC2=CC(F)=CC=C2)C=C1
CH$IUPAC: InChI=1S/C29H26ClFN4O4S/c1-40(36,37)12-11-32-16-23-7-10-27(39-23)20-5-8-26-24(14-20)29(34-18-33-26)35-22-6-9-28(25(30)15-22)38-17-19-3-2-4-21(31)13-19/h2-10,13-15,18,32H,11-12,16-17H2,1H3,(H,33,34,35)
CH$LINK: CAS 388082-78-8
CH$LINK: CHEBI 49603
CH$LINK: KEGG D08108
CH$LINK: PUBCHEM CID:208908
CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 181006
CH$LINK: COMPTOX DTXSID7046675

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 27.3-40.9 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.071 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 102.1284
MS$FOCUSED_ION: PRECURSOR_M/Z 581.142
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-00lr-0009070000-8358d45dbf6fd64a19cd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  349.0614 C19H12ClN3O2+ 41 349.0613 0.34
  350.0695 C19H13ClN3O2+ 38 350.0691 1.29
  351.0726 C18[13]CH13ClN3O2+ 1 351.073 -1.03
  352.067 C19H13[37]ClN3O2+ 1 352.0667 0.88
  353.0722 C16H18ClN2O3S+ 34 353.0721 0.13
  365.0806 C19H14ClN4O2+ 41 365.08 1.7
  366.0839 C18[13]CH14ClN4O2+ 1 366.0839 -0.06
  367.0776 C19H14[37]ClN4O2+ 1 367.0776 0.11
  368.0808 C16H16ClFN3O4+ 38 368.0808 0.06
  379.0958 C20H16ClN4O2+ 44 379.0956 0.49
  380.0972 C19[13]CH16ClN4O2+ 1 380.0995 -6.16
  381.0932 C20H16[37]ClN4O2+ 1 381.0932 -0.12
  382.1 C19H23ClO4S+ 37 382.1 -0.02
  393.1109 C21H18ClN4O2+ 45 393.1113 -0.96
  394.1173 C20[13]CH18ClN4O2+ 1 394.1152 5.25
  395.1084 C21H18[37]ClN4O2+ 1 395.1089 -1.12
  396.1133 C27H14N3O+ 40 396.1131 0.31
  422.1299 C26H17FN3O2+ 38 422.1299 -0.06
  458.1059 C23H23ClN2O4S+ 32 458.1062 -0.54
  459.1103 C22[13]CH23ClN2O4S+ 1 459.1101 0.57
  460.1036 C23H23[37]ClN2O4S+ 1 460.1038 -0.34
  461.1108 C29H18FN2OS+ 32 461.1118 -2.34
  471.0911 C28H15N4O2S+ 27 471.091 0.19
  472.0986 C27H18ClFN2O3+ 27 472.0984 0.27
  473.0998 C26[13]CH18ClFN2O3+ 1 473.1024 -5.44
  474.0995 C27H18[37]ClFN2O3+ 1 474.096 7.31
  475.1329 C23H26ClN3O4S+ 26 475.1327 0.43
  501.1522 C25H27ClFN4O2S+ 13 501.1522 0.06
  581.1431 C29H27ClFN4O4S+ 1 581.142 1.82
  582.1459 C28[13]CH27ClFN4O4S+ 1 582.1459 0
  583.1408 C29H27[37]ClFN4O4S+ 1 583.1396 2.1
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  349.0614 7812 72
  350.0695 20124 187
  351.0726 4964 46
  352.067 4468 41
  353.0722 1060 9
  365.0806 86232 803
  366.0839 16208 151
  367.0776 20184 188
  368.0808 3304 30
  379.0958 20564 191
  380.0972 4160 38
  381.0932 4668 43
  382.1 1040 9
  393.1109 9256 86
  394.1173 1956 18
  395.1084 2280 21
  396.1133 548 5
  422.1299 824 7
  458.1059 6268 58
  459.1103 2264 21
  460.1036 2344 21
  461.1108 568 5
  471.0911 784 7
  472.0986 2196 20
  473.0998 572 5
  474.0995 928 8
  475.1329 648 6
  501.1522 592 5
  581.1431 107196 999
  582.1459 33100 308
  583.1408 35756 333
//