ACCESSION: MSBNK-BAFG-CSL23111010577
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0ufr-4920000000-f96f41867ed2844d7140
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
  39.0229 0.9 14
  50.0151 2.6 41
  51.0232 10.7 169
  52.0177 1.9 30
  53.0389 2.2 34
  55.018 4.3 67
  59.0495 2.8 44
  61.0081 0.9 14
  63.023 2 31
  65.0389 4.1 64
  66.0337 1.5 23
  67.0422 0.8 12
  68.049 1.9 30
  73.0078 1.6 25
  74.0152 13.8 218
  75.0233 63.2 999
  76.0191 3.8 60
  77.0262 5.6 88
  77.0389 4.1 64
  78.0344 7.9 124
  79.0179 3.3 52
  80.0129 2.7 42
  81.0336 5 79
  88.0185 4.9 77
  89.0395 9.2 145
  90.0342 1 15
  90.0457 3.6 56
  91.0546 7.1 112
  93.0453 3.3 52
  94.0527 0.7 11
  95.0372 0.7 11
  96.0454 3.7 58
  97.0287 1.4 22
  98.0153 0.7 11
  99.0238 2.1 33
  100.0202 0.7 11
  101.0393 31.4 496
  102.0346 1.2 18
  102.0458 1.2 18
  103.0312 1.1 17
  104.0146 0.7 11
  104.037 7.5 118
  105.0454 3.1 49
  106.0292 6.9 109
  107.0113 0.8 12
  108.02 2.9 45
  109.0285 1.4 22
  113.039 2.5 39
  114.035 1.2 18
  114.0465 1 15
  115.0293 0.7 11
  115.0555 2.6 41
  116.0503 3.7 58
  117.0575 5.9 93
  121.0405 3.5 55
  122.0229 0.9 14
  123.0222 1.4 22
  124.0386 1.3 20
  125.0388 6.2 98
  126.0344 1.4 22
  126.0465 2.7 42
  127.0531 6.9 109
  128.0512 4.3 67
  129.046 4.1 64
  132.0088 1.1 17
  133.0397 0.6 9
  134.0263 0.9 14
  135.0322 2.2 34
  136.0406 0.7 11
  137.0385 1.4 22
  138.0355 0.9 14
  138.0473 1.8 28
  139.0541 9.1 143
  140.0501 10.4 164
  141.0547 1.8 28
  142.0555 1 15
  143.0609 1 15
  149.0392 10.9 172
  150.0457 19.7 311
  151.0548 18.5 292
  152.0501 16.7 263
  153.0571 7.7 121
  154.0677 4.9 77
  155.0603 3.5 55
  161.0366 5.9 93
  162.0441 2.2 34
  163.0532 5 79
  164.0509 13.6 214
  165.0557 8.3 131
  166.0641 7.9 124
  167.0676 4.9 77
  168.0718 1.2 18
  174.032 0.8 12
  175.0413 5.6 88
  176.0507 24.1 380
  177.0582 17 268
  178.0647 11.7 184
  179.0611 7.8 123
  180.0653 2 31
  181.0762 1.5 23
  187.0401 1.3 20
  188.0507 5.6 88
  189.05 2.1 33
  189.0626 0.7 11
  190.0599 5.3 83
  191.0611 8.4 132
  192.0695 20.7 327
  193.0762 12.1 191
  194.0668 0.7 11
  195.0944 0.7 11
  200.055 0.7 11
  202.0542 4.6 72
  203.0616 27.3 431
  204.0629 7.9 124
  205.0771 8.3 131
  206.0718 2.3 36
  213.0471 2.9 45
  214.0531 1.4 22
  215.0633 2.1 33
  216.0654 1.2 18
  217.0649 4.3 67
  218.0728 4.7 74
  219.0557 0.7 11
  219.0771 2.9 45
  220.088 3.9 61
  221.0725 3.1 49
  228.0574 1.1 17
  229.0538 1 15
  229.0699 1.1 17
  230.0725 15.7 248
  231.0802 7.5 118
  246.0676 7.9 124
  247.0762 2.7 42
  259.0797 0.7 11
  275.069 1 15
//