ACCESSION: MSBNK-Athens_Univ-AU252503
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.087 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$FOCUSED_ION: BASE_PEAK 581.141
MS$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-0002090000-29e5db2acad43fad250f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
349.0594 C22H9N2O3+ 41 349.0608 -4.03
350.0685 C16H14ClFN3O3+ 42 350.0702 -4.91
351.0726 C15[13]CH14ClFN3O3+ 1 351.0741 -4.42
352.0679 C16H14[37]ClFN3O3+ 1 352.0678 0.21
365.0792 C19H19ClFO2S+ 44 365.0773 5.25
366.0819 C18[13]CH19ClFO2S+ 1 366.0812 1.82
367.0765 C19H19[37]ClFO2S+ 1 367.0749 4.5
368.079 C22H12N2O4+ 44 368.0792 -0.4
379.0947 C22H18ClNO3+ 46 379.097 -6.02
380.0982 C21[13]CH18ClNO3+ 1 380.1009 -7.07
381.0923 C22H18[37]ClNO3+ 1 381.0946 -6.01
393.1107 C21H18ClN4O2+ 45 393.1113 -1.37
394.1153 C20[13]CH18ClN4O2+ 1 394.1152 0.38
395.1078 C21H18[37]ClN4O2+ 1 395.1089 -2.64
458.1076 C26H18ClFN3O2+ 33 458.1066 2.12
459.1084 C25[13]CH18ClFN3O2+ 1 459.1105 -4.63
460.1054 C26H18[37]ClFN3O2+ 1 460.1042 2.55
472.0943 C22H21ClN4O4S+ 26 472.0967 -4.92
473.1007 C21[13]CH21ClN4O4S+ 1 473.1006 0.33
474.0942 C22H21[37]ClN4O4S+ 1 474.0943 -0.05
581.1421 C29H27ClFN4O4S+ 1 581.142 0.19
582.1449 C28[13]CH27ClFN4O4S+ 1 582.1459 -1.75
583.14 C29H27[37]ClFN4O4S+ 1 583.1396 0.72
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
349.0594 1720 13
350.0685 5716 45
351.0726 948 7
352.0679 1196 9
365.0792 20812 166
366.0819 4092 32
367.0765 5252 42
368.079 1124 9
379.0947 3376 27
380.0982 1196 9
381.0923 888 7
393.1107 4980 39
394.1153 1252 10
395.1078 1940 15
458.1076 4692 37
459.1084 1276 10
460.1054 1408 11
472.0943 2580 20
473.1007 800 6
474.0942 900 7
581.1421 124540 999
582.1449 42028 337
583.14 43800 351
//
