ACCESSION: MSBNK-Athens_Univ-AU252504
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.097 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$FOCUSED_ION: BASE_PEAK 581.1422
MS$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$SPLASH: splash10-014i-0009020000-2af5022cf4df9b3618e8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  239.0918 C9H18ClNO4+ 27 239.0919 -0.36
  335.0814 C22H11N2O2+ 34 335.0815 -0.28
  349.061 C19H12ClN3O2+ 39 349.0613 -0.68
  350.0685 C19H13ClN3O2+ 42 350.0691 -1.61
  351.0705 C18[13]CH13ClN3O2+ 1 351.073 -7.02
  352.0662 C19H13[37]ClN3O2+ 1 352.0667 -1.49
  353.07 C16H15ClFN2O4+ 34 353.0699 0.33
  364.0818 C18H18ClFN2OS+ 44 364.0807 2.91
  365.0804 C19H14ClN4O2+ 43 365.08 1.17
  366.0834 C18[13]CH14ClN4O2+ 1 366.0839 -1.21
  367.0778 C19H14[37]ClN4O2+ 1 367.0776 0.72
  368.0805 C16H16ClFN3O4+ 39 368.0808 -0.72
  379.0954 C20H16ClN4O2+ 45 379.0956 -0.59
  380.0996 C19[13]CH16ClN4O2+ 1 380.0995 0.29
  381.0942 C20H16[37]ClN4O2+ 1 381.0932 2.66
  382.0981 C20H18N2O4S+ 38 382.0982 -0.2
  393.1113 C21H18ClN4O2+ 44 393.1113 0.12
  394.1152 C20[13]CH18ClN4O2+ 1 394.1152 0.02
  395.1082 C21H18[37]ClN4O2+ 1 395.1089 -1.61
  396.1117 C18H20ClFN3O4+ 41 396.1121 -0.96
  422.1285 C29H16N3O+ 41 422.1288 -0.63
  458.107 C28H20ClFO3+ 32 458.108 -2.18
  459.1109 C27[13]CH20ClFO3+ 1 459.1119 -2
  460.1077 C28H20[37]ClFO3+ 1 460.1056 4.63
  461.1107 C23H23ClFN2O3S+ 31 461.1096 2.18
  471.0859 C25H16ClN4O4+ 24 471.0855 0.85
  472.0972 C27H21ClN2O2S+ 25 472.1007 -7.34
  473.1055 C26[13]CH21ClN2O2S+ 1 473.1046 2
  474.0957 C27H21[37]ClN2O2S+ 1 474.0983 -5.36
  475.1337 C26H21ClFN4O2+ 26 475.1332 1.14
  476.1346 C27H24ClFN3S+ 26 476.1358 -2.57
  487.1368 C29H26ClNO2S+ 20 487.1367 0.22
  581.1427 C29H27ClFN4O4S+ 1 581.142 1.27
  582.1454 C28[13]CH27ClFN4O4S+ 1 582.1459 -0.92
  583.1411 C29H27[37]ClFN4O4S+ 1 583.1396 2.61
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  239.0918 844 7
  335.0814 732 6
  349.061 11096 97
  350.0685 30240 266
  351.0705 8968 79
  352.0662 9332 82
  353.07 1488 13
  364.0818 940 8
  365.0804 113224 999
  366.0834 26100 230
  367.0778 31512 278
  368.0805 5496 48
  379.0954 29932 264
  380.0996 6896 60
  381.0942 7588 66
  382.0981 1224 10
  393.1113 13728 121
  394.1152 4268 37
  395.1082 4932 43
  396.1117 836 7
  422.1285 1164 10
  458.107 9116 80
  459.1109 3804 33
  460.1077 2528 22
  461.1107 1008 8
  471.0859 892 7
  472.0972 2332 20
  473.1055 976 8
  474.0957 1184 10
  475.1337 1004 8
  476.1346 588 5
  487.1368 596 5
  581.1427 42868 378
  582.1454 16196 142
  583.1411 16416 144
//