ACCESSION: MSBNK-Athens_Univ-AU252505
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.082 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$FOCUSED_ION: BASE_PEAK 581.1407
MS$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$SPLASH: splash10-014i-0009000000-034e9ecfe90e3cf07149
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  239.0936 C7H17N3O4S+ 26 239.0934 0.65
  322.0727 C13H14N4O4S+ 35 322.073 -1.04
  323.0569 C19H7N4O2+ 39 323.0564 1.64
  334.0759 C21H15ClO2+ 32 334.0755 1.25
  335.081 C14H15N4O4S+ 37 335.0809 0.45
  349.0606 C22H9N2O3+ 41 349.0608 -0.61
  350.0682 C19H13ClN3O2+ 41 350.0691 -2.56
  351.0744 C17H17ClFN2OS+ 41 351.0729 4.28
  352.0672 C19H13[37]ClN3O2+ 1 352.0667 1.62
  353.0722 C17H17[37]ClFN2OS+ 1 353.0705 5.03
  354.0766 C19H15ClN2O3+ 39 354.0766 0.03
  364.0834 C23H12N2O3+ 44 364.0842 -2.39
  365.0798 C19H14ClN4O2+ 44 365.08 -0.59
  366.0826 C18[13]CH14ClN4O2+ 1 366.0839 -3.61
  367.0771 C19H14[37]ClN4O2+ 1 367.0776 -1.3
  368.0799 C19H15ClN3O3+ 40 368.0796 0.64
  379.0956 C20H16ClN4O2+ 44 379.0956 -0.09
  380.0977 C19[13]CH16ClN4O2+ 1 380.0995 -4.91
  381.0926 C20H16[37]ClN4O2+ 1 381.0932 -1.7
  382.0949 C23H14N2O4+ 44 382.0948 0.36
  393.1112 C21H23ClFO2S+ 44 393.1086 6.61
  394.1131 C20[13]CH23ClFO2S+ 1 394.1125 1.56
  395.1057 C21H23[37]ClFO2S+ 1 395.1062 -1.29
  422.1275 C20H22ClFN3O4+ 41 422.1277 -0.46
  458.106 C28H20ClFO3+ 33 458.108 -4.27
  459.1113 C26H20ClN2O4+ 32 459.1106 1.59
  460.1056 C28H20[37]ClFO3+ 1 460.1056 0.01
  471.0861 C25H16ClN4O4+ 24 471.0855 1.41
  581.1407 C29H27ClFN4O4S+ 1 581.142 -2.25
  582.1427 C28[13]CH27ClFN4O4S+ 1 582.1459 -5.59
  583.1414 C29H27[37]ClFN4O4S+ 1 583.1396 2.99
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  239.0936 840 5
  322.0727 1528 9
  323.0569 1188 7
  334.0759 932 5
  335.081 1608 9
  349.0606 17428 105
  350.0682 50464 305
  351.0744 31456 190
  352.0672 14596 88
  353.0722 8316 50
  354.0766 956 5
  364.0834 2064 12
  365.0798 165132 999
  366.0826 36384 220
  367.0771 47108 284
  368.0799 7564 45
  379.0956 52036 314
  380.0977 11908 72
  381.0926 13764 83
  382.0949 2564 15
  393.1112 6872 41
  394.1131 2092 12
  395.1057 2288 13
  422.1275 1520 9
  458.106 3136 18
  459.1113 2020 12
  460.1056 1176 7
  471.0861 1808 10
  581.1407 3272 19
  582.1427 1476 8
  583.1414 1252 7
//