ACCESSION: MSBNK-BAFG-CSL23111010587
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-004i-0590000000-7cbe65f6e1545ed1c9f7
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
  59.0494 7.1 46
  68.0489 1.6 10
  74.0148 2.5 16
  75.0228 13.7 89
  77.0385 3.6 23
  78.0338 3.8 24
  79.0175 1.6 10
  81.0334 7.8 50
  89.0386 3.7 24
  91.0544 24.2 157
  95.0605 2 12
  96.0447 13.4 87
  97.0284 3.9 25
  101.0389 58.5 380
  102.0339 2 12
  105.0446 3.8 24
  106.029 13.7 89
  109.0287 16.4 106
  115.0298 2 12
  116.0498 8 51
  117.0574 17.5 113
  118.0659 16.8 109
  121.04 2.1 13
  123.0551 2.9 18
  124.039 7.5 48
  127.0549 2.6 16
  128.0496 12.9 83
  129.0455 7.5 48
  133.0398 5.2 33
  134.0233 6 38
  135.0322 5.7 37
  136.0389 17 110
  137.035 3.4 22
  140.0504 3 19
  142.0558 1.6 10
  143.0609 14.4 93
  149.0357 4 25
  150.0432 9 58
  151.0524 27.7 180
  152.0503 9.1 59
  153.0558 4.2 27
  154.0651 7.9 51
  155.0665 3.2 20
  161.035 69.1 449
  162.0376 7.6 49
  163.0541 3.2 20
  164.0496 2.1 13
  165.0594 2.1 13
  166.0652 4.1 26
  167.0714 5.6 36
  168.0674 1.7 11
  168.0811 4 25
  176.0507 8.8 57
  177.0549 12.7 82
  178.0655 28.2 183
  179.0606 9 58
  180.0762 6.8 44
  181.075 7.2 46
  182.0642 1.8 11
  182.0858 2.3 14
  183.0702 1.7 11
  188.0476 4.7 30
  190.0657 6.6 42
  191.0665 7.1 46
  192.069 10.8 70
  193.0765 16 103
  194.0776 5 32
  195.092 16 103
  201.0653 2.2 14
  203.0608 14.8 96
  204.0686 14.7 95
  205.0772 58.9 382
  206.0619 35.1 228
  207.0789 19.8 128
  208.0703 3.6 23
  209.0733 3.4 22
  211.0611 2.7 17
  215.0612 8 51
  216.0668 2.2 14
  217.0626 4.3 27
  218.0731 2.9 18
  219.0791 9.9 64
  220.0873 57 370
  221.0714 17.1 111
  222.0817 3.1 20
  222.102 9.6 62
  223.085 6.8 44
  230.0714 28.5 185
  231.0796 54.7 355
  232.0871 21.9 142
  233.0707 9.5 61
  233.0957 3 19
  234.0659 6.2 40
  235.075 5 32
  236.0678 4.9 31
  237.0668 31.8 206
  238.074 6.5 42
  242.0724 2.1 13
  243.0524 3.3 21
  243.0775 3.1 20
  244.0861 2.5 16
  246.0654 11.8 76
  247.0732 12.1 78
  248.083 53.1 345
  249.0886 6.1 39
  250.0977 24.4 158
  251.0819 15.2 98
  258.0677 5.1 33
  259.0747 12 77
  260.0827 28.4 184
  261.0673 17.4 113
  262.0621 1.9 12
  275.0698 12.9 83
  276.0778 143.6 933
  277.084 3.9 25
  278.0934 153.7 999
  290.0906 7 45
  304.1092 6.8 44
//