ACCESSION: MSBNK-BAFG-CSL23111010578
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-0fb9-5910000000-0b474d2cc773b972833e
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  39.0229 1 13
  49.008 0.7 9
  50.0151 3.8 53
  51.0232 12.9 180
  52.0179 2.3 32
  53.0387 1.4 19
  55.0179 3.3 46
  59.0491 2.3 32
  61.007 1 13
  62.0148 1 13
  63.0224 2.8 39
  65.039 3.9 54
  66.0332 1.9 26
  67.0408 0.9 12
  68.0492 1.3 18
  73.0071 2.1 29
  74.0149 21.1 295
  75.023 71.4 999
  76.018 4.2 58
  77.0265 6.3 88
  77.0379 4.8 67
  78.0336 6.7 93
  79.0172 3.7 51
  80.013 2.6 36
  81.0336 3 41
  87.0234 1.4 19
  88.018 6.7 93
  89.0385 12 167
  90.0346 0.8 11
  90.0457 2.6 36
  91.0542 4.3 60
  93.045 2.9 40
  96.0445 1.7 23
  97.028 1.3 18
  98.0151 1.2 16
  99.0221 4.2 58
  100.0179 1.1 15
  101.0384 22.9 320
  102.034 1.3 18
  102.0454 1.4 19
  103.0282 0.9 12
  104.015 0.8 11
  104.037 5.1 71
  105.0446 2.2 30
  106.0285 4.3 60
  108.0202 3.1 43
  113.0385 3.1 43
  114.0376 3.3 46
  115.0298 1.2 16
  115.0533 2.6 36
  116.0488 3.5 48
  117.057 3.8 53
  121.0399 3.3 46
  123.0223 2.4 33
  125.0388 7.2 100
  126.0452 6.1 85
  127.0503 6.5 90
  128.049 3.6 50
  129.0444 2.7 37
  133.042 0.7 9
  135.0314 1.5 20
  137.0375 2.5 34
  138.0427 3.7 51
  139.0534 8.4 117
  140.05 9.9 138
  141.057 1.4 19
  142.0546 0.9 12
  149.0388 11.8 165
  150.0453 20.8 291
  151.0536 16.4 229
  152.0501 15 209
  153.0564 7.1 99
  154.0642 2.7 37
  155.0605 2.5 34
  161.0362 3.8 53
  162.0452 3.1 43
  163.0415 2.1 29
  163.0537 2.7 37
  164.0496 15.9 222
  165.0534 8.8 123
  166.0653 6 83
  167.0662 3.4 47
  168.0687 0.9 12
  174.0351 1.3 18
  175.0425 8 111
  176.0493 24.3 339
  177.0566 16.4 229
  178.0632 7.1 99
  179.0606 6 83
  180.0693 0.9 12
  186.0321 1.3 18
  187.0459 1.3 18
  188.0493 6.5 90
  189.0507 2.3 32
  190.0542 3.4 47
  190.0689 1.2 16
  191.06 9.2 128
  192.0674 17.1 239
  193.0752 6.3 88
  201.0507 1.3 18
  202.0518 4.9 68
  203.0605 21.7 303
  204.0603 7.2 100
  205.0758 4 55
  206.0694 1.2 16
  213.0447 2.6 36
  214.0513 0.9 12
  215.0592 1.4 19
  216.0657 1.7 23
  217.0634 3.1 43
  218.0715 4 55
  219.0792 1.5 20
  220.0859 1.8 25
  221.0719 0.9 12
  228.0521 1.2 16
  229.0596 1.3 18
  230.0718 10.5 146
  231.0775 3.1 43
  246.067 4 55
  247.0763 1 13
//