ACCESSION: MSBNK-BAFG-CSL23111012225
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 90 V
DATE: 2023.11.10
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$NAME: Erlotinib
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₂H₂₃N₃O₄
CH$EXACT_MASS: 393.1689
CH$SMILES: COCCOC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C#C)OCCOC
CH$IUPAC: InChI=1S/C22H23N3O4/c1-4-16-6-5-7-17(12-16)25-22-18-13-20(28-10-8-26-2)21(29-11-9-27-3)14-19(18)23-15-24-22/h1,5-7,12-15H,8-11H2,2-3H3,(H,23,24,25)
CH$LINK: CAS 183321-74-6
CH$LINK: INCHIKEY AAKJLRGGTJKAMG-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 7.429 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 392.1616
MS$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$SPLASH: splash10-00kf-0490000000-283d16ac9ba702090ec2
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  66.0055 0.2 66
  133.0169 0.3 99
  134.0257 0.5 166
  141.0465 1.1 366
  143.0225 0.2 66
  144.0185 0.3 99
  164.0518 0.3 99
  165.044 0.9 299
  167.0609 0.4 133
  189.0475 1.2 399
  190.0559 0.6 199
  191.0614 1.6 532
  192.0559 0.6 199
  201.055 0.3 99
  216.0554 2.6 865
  218.0661 0.4 133
  218.0778 0.4 133
  219.0551 1 333
  220.0528 0.4 133
  227.0467 0.2 66
  228.0555 0.6 199
  229.063 0.5 166
  230.071 0.4 133
  244.0515 3 999
  245.0547 1 333
  246.0645 0.2 66
  257.0641 0.6 199
  258.0663 0.9 299
  272.0404 0.2 66
  272.0631 0.2 66
  273.0552 0.5 166
  274.0587 1.8 599
  276.0739 0.2 66
//