ACCESSION: MSBNK-BAFG-CSL23111010579
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fb9-6910000000-7ec86e363997006b0cc0
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
  39.0229 1.6 22
  49.0071 0.8 11
  50.0149 4.9 69
  51.023 14.8 210
  52.018 3.2 45
  53.0396 1.5 21
  55.0175 2.8 39
  59.0491 1.4 19
  61.0078 1.5 21
  62.0153 1.7 24
  63.0233 3.8 54
  65.0385 3.4 48
  66.0341 2.2 31
  67.0427 1.1 15
  68.0129 0.9 12
  68.0492 1.3 18
  73.0071 3.1 44
  74.0154 30.4 432
  75.0233 70.3 999
  76.0186 4.8 68
  77.0275 7.6 108
  77.0381 5.2 73
  78.0343 5.1 72
  79.0181 2.4 34
  80.014 2.3 32
  81.0334 1.6 22
  86.016 0.9 12
  87.0224 2.1 29
  88.019 7 99
  89.0391 11.5 163
  90.0348 0.9 12
  90.0461 2.2 31
  91.0546 2.8 39
  93.0455 2.7 38
  94.03 0.8 11
  96.0445 1.3 18
  98.0156 1.9 27
  99.0225 6.4 90
  100.0183 1 14
  100.0319 1.3 18
  101.0389 15.9 225
  102.0343 2 28
  102.0465 2 28
  103.0313 1.1 15
  104.0384 3.5 49
  105.0455 2 28
  106.0285 1.9 27
  108.0218 3.1 44
  113.0393 3.8 54
  114.0348 1.9 27
  115.0346 0.9 12
  115.0542 3.5 49
  116.0491 3.2 45
  117.0571 2.3 32
  121.0393 1.8 25
  122.015 0.8 11
  123.0229 4.2 59
  124.0314 1.1 15
  125.0392 7.7 109
  126.0462 5 71
  127.0417 2.1 29
  127.0535 4 56
  128.0506 3.2 45
  129.0444 1.4 19
  130.0419 0.7 9
  135.0295 1.1 15
  137.039 3.9 55
  138.0432 6.4 90
  139.0552 7.9 112
  140.0497 9.3 132
  141.0571 1.3 18
  142.0546 0.9 12
  148.0307 1.1 15
  149.0392 15.7 223
  150.0465 21.9 311
  151.0543 12.6 179
  152.0495 10.3 146
  153.0521 5 71
  154.0657 1.8 25
  155.0611 1.4 19
  161.0375 2.1 29
  162.0458 2 28
  163.0516 4.3 61
  164.0507 16.5 234
  165.0523 6.9 98
  166.0627 4.1 58
  167.0671 2.3 32
  174.0323 0.9 12
  174.0448 0.7 9
  175.0426 10.6 150
  176.0507 19.3 274
  177.056 10.4 147
  178.0506 1.4 19
  178.0645 2.8 39
  179.0605 4.3 61
  180.0608 0.9 12
  186.0316 1.2 17
  187.0443 1.5 21
  188.0501 4.8 68
  189.0508 2.3 32
  190.0572 3.7 52
  191.0607 7.2 102
  192.0694 10.6 150
  193.0762 2.7 38
  201.0506 1.3 18
  202.0533 2.9 41
  203.0613 15.3 217
  204.059 2.7 38
  205.0766 1.8 25
  213.0477 1.8 25
  214.0539 0.8 11
  215.0614 0.9 12
  216.0603 1.3 18
  217.0659 3 42
  218.0735 2.1 29
  228.0547 1.1 15
  230.0721 5.5 78
  231.0774 1.5 21
  246.0677 2 28
//