ACCESSION: MSBNK-BAFG-CSL23111010589
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0fb9-7900000000-2c733b8e5fea67fbf062
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  39.0233 2 30
  50.0155 6.7 100
  51.0232 14.1 211
  52.018 3.3 49
  53.0383 0.7 10
  55.0183 2.2 33
  59.0491 1.4 21
  61.0072 1.8 27
  62.0153 2.3 34
  63.0228 4.3 64
  64.0184 0.8 12
  65.0381 3 45
  66.034 1.8 27
  68.0132 1 15
  73.0069 3.4 51
  74.0152 35.7 536
  75.0233 66.5 999
  76.0174 5.5 82
  76.0292 1.5 22
  77.0264 6.5 97
  77.0383 5.9 88
  78.0337 4 60
  79.0177 1.5 22
  80.0134 1.8 27
  81.0337 0.9 13
  86.0145 1.2 18
  87.0229 2.3 34
  88.0182 5.6 84
  89.0385 10 150
  90.0463 1.6 24
  91.0548 1.6 24
  93.0445 2.2 33
  94.0281 0.8 12
  98.0143 4.1 61
  99.0229 7.7 115
  100.0185 1.5 22
  100.0308 1.2 18
  101.0385 10.6 159
  102.0332 2 30
  102.0447 1.5 22
  103.0299 1.2 18
  104.0374 2.1 31
  105.0449 1.2 18
  106.0298 1.3 19
  108.0213 1.9 28
  111.0217 1.2 18
  112.0177 0.8 12
  113.0386 5 75
  114.033 2.7 40
  114.0459 0.8 12
  115.0537 2.3 34
  116.0491 1.7 25
  117.058 1.2 18
  121.0398 1.2 18
  122.0157 2 30
  123.0224 4.5 67
  124.0192 1.6 24
  124.0303 0.9 13
  125.0386 7.7 115
  126.0453 5.8 87
  127.0473 3.8 57
  128.0485 1.6 24
  129.0469 0.7 10
  137.0389 4.2 63
  138.0411 6 90
  139.0383 1.3 19
  139.0542 5.4 81
  140.0492 7.5 112
  141.0578 1.1 16
  148.0302 1.2 18
  149.0379 10.7 160
  150.0457 20.8 312
  151.052 10.2 153
  152.0493 7.1 106
  153.0513 3.5 52
  154.0468 0.7 10
  154.0665 1 15
  155.0602 1.4 21
  161.0362 2.5 37
  162.0415 2.4 36
  163.0491 3.5 52
  164.049 14.8 222
  165.0505 6.6 99
  166.0624 2.3 34
  167.061 1.3 19
  174.0387 1.8 27
  175.0415 10.6 159
  176.0503 11.6 174
  177.056 8.7 130
  178.0655 2.2 33
  179.0614 2.3 34
  186.034 1.4 21
  187.0398 1.1 16
  188.0484 3.9 58
  189.0456 2.2 33
  190.0544 2.9 43
  191.0607 4.5 67
  192.0679 5.9 88
  193.073 0.8 12
  201.0448 0.8 12
  202.0525 3.2 48
  203.0613 7.9 118
  204.0575 1.3 19
  213.0442 1 15
  217.0662 2.3 34
  218.0681 1 15
  229.0596 1.1 16
  230.0723 2.6 39
//