ACCESSION: MSBNK-BAFG-CSL23111010576
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 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$SPLASH: splash10-0ugi-2980000000-c7f57d82233ecaa0a74a
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
  51.0226 2.5 37
  53.0387 1.2 18
  55.0179 1.8 27
  59.0491 6.3 94
  65.0383 2.8 42
  68.0496 2 30
  73.0072 0.9 13
  74.0154 4.9 73
  75.023 26.7 401
  76.0186 0.7 10
  77.0252 0.9 13
  77.0379 3.9 58
  78.0337 7 105
  79.0171 2.8 42
  79.0442 0.8 12
  80.0136 1.8 27
  80.0507 1.1 16
  81.0335 9.8 147
  88.0185 2 30
  89.0389 6.3 94
  90.0339 0.8 12
  90.0459 2.4 36
  91.0545 21.4 321
  93.0447 1.1 16
  94.0518 0.9 13
  95.0366 0.7 10
  95.0625 1.2 18
  96.0443 12.8 192
  97.0285 4.1 61
  101.039 66.4 999
  102.0344 3.2 48
  102.0452 0.7 10
  104.0369 4.4 66
  105.0445 5.2 78
  106.0288 16.5 248
  107.0118 1.7 25
  108.0209 1.4 21
  109.0284 13 195
  115.0292 3.4 51
  115.0547 1.9 28
  116.0499 6.5 97
  117.0576 17 255
  118.065 7.4 111
  121.0392 3.2 48
  122.0241 0.9 13
  122.0482 0.9 13
  123.0545 2.3 34
  124.0397 5.1 76
  125.0392 1.3 19
  126.0449 0.7 10
  127.053 4 60
  128.0499 6.9 103
  129.0452 8.1 121
  130.0414 1 15
  132.0096 2.2 33
  132.0306 0.8 12
  133.0402 3.7 55
  134.0238 5.6 84
  134.0483 1.2 18
  135.031 5.6 84
  135.0547 0.8 12
  136.0396 6.5 97
  137.0365 2 30
  139.0548 2.4 36
  140.0496 4 60
  141.065 1.8 27
  142.0502 1.1 16
  143.0246 1.9 28
  143.0605 7.8 117
  145.0396 0.7 10
  148.0405 0.9 13
  149.0359 5.2 78
  149.0587 1.5 22
  150.0433 15.5 233
  151.0542 31.7 476
  152.0509 14.4 216
  153.0567 7.6 114
  154.034 0.7 10
  154.0663 9.7 145
  155.0619 3.8 57
  161.035 45.2 680
  162.03 2.6 39
  162.0432 2.6 39
  163.0541 3.4 51
  164.0501 4.6 69
  165.0544 4.8 72
  166.0653 6.5 97
  167.0716 6.2 93
  168.0741 5.2 78
  169.0737 1.1 16
  175.0454 1.2 18
  176.0507 12.3 185
  177.057 19.2 288
  178.065 23.4 352
  179.0613 11.6 174
  180.0487 0.8 12
  180.0735 5.2 78
  181.0767 5.2 78
  182.061 1 15
  182.0803 1.5 22
  183.0626 2.2 33
  187.051 1.2 18
  188.0502 5.6 84
  189.0576 2.6 39
  190.0661 4.6 69
  191.063 7.3 109
  192.0684 12.3 185
  193.0765 25.1 377
  194.0729 5.6 84
  195.092 8.5 127
  200.0595 1.3 19
  201.0627 1.8 27
  202.0528 0.8 12
  203.061 24.7 371
  204.0683 14.6 219
  205.077 40.6 610
  206.0643 18.3 275
  207.0589 1.3 19
  207.0788 8.6 129
  208.067 2.3 34
  209.0729 2.3 34
  210.0658 1.2 18
  211.0599 1 15
  213.0474 1.8 27
  214.0543 1.4 21
  215.0607 7 105
  216.0703 2.3 34
  217.0651 4.1 61
  218.0708 6.3 94
  219.0513 0.7 10
  219.0796 7.9 118
  220.0872 43.5 654
  221.0709 17.9 269
  222.0736 3.6 54
  222.1022 2.8 42
  223.0772 1.2 18
  223.0901 2.2 33
  229.0629 1.3 19
  230.0725 38.7 582
  231.0793 41.1 618
  232.0872 13.4 201
  233.0714 5.4 81
  234.0742 3.6 54
  235.0766 1.5 22
  236.073 2.7 40
  237.0664 16.8 252
  238.0706 1.8 27
  242.0694 1.5 22
  243.0487 0.7 10
  243.0767 2.9 43
  244.0878 1.5 22
  246.0671 15.1 227
  246.1049 0.8 12
  247.0749 10.3 154
  248.0826 24.8 373
  249.0691 0.7 10
  249.0895 2.2 33
  250.0741 3.4 51
  250.0971 4 60
  251.0814 3.5 52
  258.0655 4 60
  259.0498 2.2 33
  259.0727 10.4 156
  260.0822 13.4 201
  261.0653 5.2 78
  262.0663 0.9 13
  274.0629 1 15
  275.0696 9.5 142
  276.078 53.7 807
  277.0908 1 15
  278.0934 24 361
  290.092 1.2 18
//