ACCESSION: MSBNK-BAFG-CSL23111010580
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 60 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 POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$FOCUSED_ION: PRECURSOR_M/Z 394.1761
MS$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$SPLASH: splash10-004i-0190000000-fd4bada721ec593906ac
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  59.0494 9 13
  91.0542 18.7 27
  96.0447 9.2 13
  101.0391 31.9 46
  106.0288 7.5 10
  109.029 11.7 16
  116.0496 8.4 12
  117.0577 13.6 19
  118.0659 25.6 37
  124.0398 6.9 10
  128.0504 12.4 18
  136.0404 23.1 33
  143.0614 20.9 30
  151.0522 23.1 33
  161.036 70 101
  162.0401 6.9 10
  177.0564 8.9 12
  178.066 19.5 28
  181.0772 7 10
  193.0767 11.6 16
  195.0925 19.3 28
  204.0686 8.9 12
  205.0777 54.8 79
  206.0622 47.4 68
  207.0804 31.2 45
  215.0608 7.7 11
  220.0882 47.7 69
  221.0743 8.1 11
  221.0962 7.3 10
  222.1034 20.9 30
  223.0867 13.2 19
  230.0738 14.6 21
  231.0807 48.2 70
  232.0879 32.2 46
  233.0723 14.7 21
  234.0667 8.3 12
  235.0759 10.3 14
  237.0672 38 55
  238.075 15.3 22
  247.0758 9.2 13
  248.0837 64.3 93
  249.0915 8.6 12
  250.0989 66.6 96
  251.083 27.4 39
  259.0751 14.8 21
  260.0829 48 69
  261.068 34 49
  276.0783 271 393
  277.0843 104.4 151
  278.0937 687.7 999
  290.0929 17 24
  304.1097 39.1 56
//