ACCESSION: MSBNK-BAFG-CSL2311091813
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Lapatinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₉H₂₆ClFN₄O₄S
CH$EXACT_MASS: 580.1347
CH$SMILES: CS(=O)(CCNCC1=CC=C(C2=CC3=C(N=CN=C3NC4=CC(Cl)=C(OCC5=CC(F)=CC=C5)C=C4)C=C2)O1)=O
CH$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$LINK: CAS 231277-92-2
CH$LINK: INCHIKEY BCFGMOOMADDAQU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.263 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 579.1275
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-022a-0098000000-da9544941826b3047235
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  192.032 0.5 104
  205.061 0.6 124
  220.0519 4.8 999
  233.0608 0.4 83
  242.068 0.4 83
  244.0572 0.3 62
  256.0891 0.4 83
  257.0601 1.3 270
  270.063 0.4 83
  271.0811 0.3 62
  272.0943 0.3 62
  283.0761 0.6 124
  284.0907 0.4 83
  292.0322 0.3 62
  294.0649 0.4 83
  297.0525 0.4 83
  297.0778 0.4 83
  298.0734 0.4 83
  310.0627 0.5 104
  311.0711 0.7 145
  318.0411 0.6 124
  319.0598 0.5 104
  324.0876 0.3 62
  325.0786 0.6 124
  327.0818 0.4 83
  346.0374 2.1 437
  347.0495 1.5 312
  348.0594 0.3 62
  349.0691 0.4 83
  360.0469 0.3 62
  361.0585 1.7 353
  362.0586 0.4 83
  363.0652 0.6 124
//