ACCESSION: MSBNK-BAFG-CSL2311091803
RECORD_TITLE: Lapatinib; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-006t-0089000000-24166428b5ab962e186f
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  220.0536 5.1 999
  233.056 0.3 58
  233.0725 0.3 58
  242.0754 0.8 156
  244.088 0.3 58
  255.0763 0.3 58
  258.062 0.3 58
  268.0201 0.3 58
  269.0468 0.5 97
  270.0726 0.4 78
  271.081 0.5 97
  272.0856 0.4 78
  282.0631 0.4 78
  283.0777 0.7 137
  284.0817 0.5 97
  292.0267 0.4 78
  294.0659 0.3 58
  310.0563 0.3 58
  311.0692 0.5 97
  312.0689 0.3 58
  313.0893 0.5 97
  318.0445 0.7 137
  325.1172 0.5 97
  327.0921 0.7 137
  346.0353 1.2 235
  347.0476 2 391
  348.0588 1.5 293
  349.0603 0.8 156
  361.061 2 391
  362.0618 0.7 137
  363.0669 0.4 78
//