ACCESSION: MSBNK-Athens_Univ-AU252501
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.057 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$FOCUSED_ION: BASE_PEAK 581.1406
MS$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$SPLASH: splash10-001i-0000090000-f2adabc79453649a0832
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  458.1072 C26H18ClFN3O2+ 33 458.1066 1.23
  581.1422 C29H27ClFN4O4S+ 1 581.142 0.36
  582.1455 C28[13]CH27ClFN4O4S+ 1 582.1459 -0.68
  583.1403 C29H27[37]ClFN4O4S+ 1 583.1396 1.23
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  458.1072 1104 7
  581.1422 139248 999
  582.1455 43184 309
  583.1403 48940 351
//