ACCESSION: MSBNK-BAFG-CSL23111010583
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 POSITIVE
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$FOCUSED_ION: PRECURSOR_M/Z 394.1761
MS$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$SPLASH: splash10-0ue9-2950000000-f58033d995de05715dae
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
  50.0154 1.1 15
  51.0232 6.3 91
  52.0192 1.2 17
  53.0388 2 29
  55.018 4.2 61
  59.0495 5.3 77
  63.0235 1.1 15
  65.0394 4.6 66
  67.0422 0.9 13
  68.0494 3.1 45
  73.0071 1 14
  74.0149 8.3 120
  75.0232 50.8 738
  76.0185 1 14
  77.026 2.1 30
  77.0385 3.2 46
  78.0341 10 145
  79.018 5 72
  80.0131 2.6 37
  80.0509 0.9 13
  81.0341 10 145
  88.0186 2.2 31
  89.0388 8.5 123
  90.0335 1.7 24
  90.0461 3.5 50
  91.0189 1.5 21
  91.0542 19.9 289
  93.0456 2.9 42
  94.053 0.8 11
  95.0622 0.9 13
  96.0446 11.1 161
  97.0275 4.6 66
  101.0392 68.7 999
  102.0347 1.9 27
  102.045 1.1 15
  103.0435 0.8 11
  104.0152 0.8 11
  104.0374 9 130
  105.0453 5.1 74
  106.0292 19.2 279
  107.0125 2 29
  107.0367 0.8 11
  108.021 2.9 42
  109.0289 9.7 141
  113.0387 1.3 18
  115.0301 3.5 50
  115.0542 2.5 36
  116.0503 7.9 114
  117.0574 16.2 235
  118.0658 2.3 33
  121.0403 5 72
  122.0481 0.8 11
  124.0396 3.3 47
  125.0383 2.9 42
  126.0464 1.5 21
  127.0541 6.9 100
  128.0498 7.9 114
  129.0449 8.1 117
  130.0437 1 14
  130.0633 0.8 11
  132.0082 2.2 31
  132.0308 1.3 18
  133.0398 2.3 33
  134.0246 4.7 68
  134.0464 1.1 15
  135.0317 6.3 91
  136.0398 3.4 49
  137.0347 2.2 31
  138.0467 1.2 17
  139.0554 4.3 62
  140.0495 6.8 98
  141.0575 1.5 21
  141.0685 1.1 15
  142.0519 1.8 26
  143.0254 1.2 17
  143.0611 3.4 49
  145.0401 0.9 13
  148.0493 0.7 10
  149.0372 6.7 97
  149.0606 0.9 13
  150.0444 21.5 312
  151.0545 30.5 443
  152.0511 21.6 314
  153.0579 9.1 132
  154.0652 9.6 139
  155.0609 4 58
  160.0286 1.1 15
  160.0538 0.7 10
  161.0358 28.3 411
  162.036 2.2 31
  162.051 0.8 11
  163.0533 3.7 53
  164.0508 7.1 103
  165.0555 6.6 95
  166.0651 9.2 133
  167.0712 8.4 122
  168.0733 3.3 47
  169.0742 1.4 20
  174.0403 1.3 18
  175.0419 2.4 34
  176.0506 24.7 359
  177.0577 24.8 360
  178.0649 24.2 351
  179.0614 12.8 186
  180.0476 0.8 11
  180.0688 5.2 75
  181.0747 5.4 78
  182.0618 1.1 15
  183.0571 1.9 27
  187.0493 1.2 17
  188.0509 6.8 98
  189.0576 3.8 55
  190.0646 7.3 106
  191.0622 6.1 88
  192.0689 20.7 301
  193.0765 29.4 427
  194.0675 1.4 20
  194.0826 2.2 31
  195.0929 3.2 46
  200.0543 0.8 11
  201.0441 0.8 11
  201.0667 1 14
  202.0549 2.5 36
  203.0618 38.8 564
  204.0682 17.6 255
  205.0768 31.3 455
  206.0694 12.4 180
  207.078 5.4 78
  208.0673 1.5 21
  209.073 2.1 30
  210.0634 0.8 11
  211.0522 0.8 11
  213.0459 2.4 34
  214.0532 2.3 33
  215.0618 6.2 90
  216.0711 2.2 31
  217.0668 5.9 85
  218.0732 8.1 117
  219.0798 9.1 132
  220.0884 30.9 449
  221.0709 15.8 229
  222.0719 0.9 13
  222.1011 1.1 15
  223.0629 0.8 11
  223.0886 0.8 11
  228.0623 0.8 11
  229.0617 0.7 10
  230.0727 40.4 587
  231.0807 32.3 469
  232.089 7.6 110
  233.0714 1.7 24
  234.0739 1.8 26
  235.073 0.8 11
  236.0713 1.2 17
  237.0677 8.1 117
  242.0738 1.3 18
  243.0815 2.2 31
  244.0903 1 14
  246.0675 18.6 270
  247.0762 6.9 100
  248.0822 12 174
  249.0908 1.1 15
  250.0761 0.8 11
  250.0954 0.7 10
  251.0831 1.5 21
  258.0688 2.5 36
  259.0534 2.5 36
  259.0744 7.1 103
  260.0829 6.7 97
  261.0646 1.3 18
  274.0661 1.5 21
  275.0715 9.7 141
  276.0783 19.6 285
  278.0937 3.8 55
//