ACCESSION: MSBNK-BAFG-CSL23111010584
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0ufr-3940000000-0c40021d9f100f810e9c
PK$NUM_PEAK: 159
PK$PEAK: m/z int. rel.int.
  39.0228 0.8 12
  43.0172 0.7 10
  50.0147 2 31
  51.0229 8.6 133
  52.0183 2 31
  53.0381 1.9 29
  55.0177 3.9 60
  59.0487 3.8 59
  62.0151 0.7 10
  63.0222 1.7 26
  65.0382 5.2 80
  66.034 1.5 23
  67.042 1.2 18
  68.0136 0.7 10
  68.0498 2.7 41
  73.0071 1.4 21
  74.0148 13.9 215
  75.0229 64.3 999
  76.0177 1.7 26
  77.0261 5.1 79
  77.0382 4.3 66
  78.0336 9.9 153
  79.0172 4.9 76
  79.0418 0.9 13
  80.013 3.5 54
  80.0496 0.7 10
  81.0335 8.4 130
  88.0183 5 77
  89.0385 10 155
  90.0338 1.7 26
  90.0465 4 62
  91.0163 0.7 10
  91.0537 13.1 203
  93.044 3.5 54
  94.028 0.9 13
  94.052 1.1 17
  96.0443 7.2 111
  97.0279 3.9 60
  98.0157 0.7 10
  99.0227 1.6 24
  101.0384 52.2 811
  102.0331 1.2 18
  102.0446 1.5 23
  103.0295 1.1 17
  104.0139 0.8 12
  104.0366 9.6 149
  105.0446 4.5 69
  106.0284 15.1 234
  107.0131 1.6 24
  108.0205 3.2 49
  109.0282 3.7 57
  113.0388 1.7 26
  114.0344 1.4 21
  114.0461 0.7 10
  115.0297 3.5 54
  115.0534 3 46
  116.0501 5.2 80
  117.0572 12.3 191
  118.0656 0.9 13
  121.0388 5 77
  122.0224 1.2 18
  124.0386 1.8 27
  125.0382 5 77
  126.0453 3 46
  127.0532 7 108
  128.0493 6.4 99
  129.0442 6.4 99
  130.0389 1 15
  132.0091 1.8 27
  132.0317 0.7 10
  133.0415 1.3 20
  134.0233 2.3 35
  134.0452 0.8 12
  135.0313 4.6 71
  136.0378 1.4 21
  137.0391 1.4 21
  138.0462 1.9 29
  139.0544 5.2 80
  140.0492 10.1 156
  141.0576 2.2 34
  142.0514 1.6 24
  143.0253 1 15
  143.0597 2 31
  149.0376 10.7 166
  150.0449 16.7 259
  151.0534 26.4 410
  152.0503 23.3 362
  153.0553 9.8 152
  154.0651 7.2 111
  155.0607 3.7 57
  161.0357 13.5 209
  162.043 2.6 40
  163.0535 5.7 88
  164.0499 12 186
  165.0552 6.6 102
  166.0649 10.7 166
  167.0665 6.7 104
  168.0709 2.3 35
  174.0349 0.8 12
  175.0406 4.1 63
  176.0499 31.2 484
  177.0568 24.8 385
  178.0648 19.1 296
  179.0605 12 186
  180.0645 4 62
  181.0756 3 46
  182.0664 1.1 17
  183.0604 0.9 13
  187.0429 1.5 23
  188.0488 7.6 118
  189.0538 4.3 66
  190.0615 7.1 110
  191.0609 11 170
  192.0683 26.1 405
  193.0758 22.1 343
  194.0583 0.7 10
  194.0707 1.7 26
  195.093 0.7 10
  201.057 1 15
  202.0536 5.6 87
  203.0609 38.9 604
  204.067 11.8 183
  205.0753 20 310
  206.0681 7 108
  207.0733 1.6 24
  208.0706 0.9 13
  209.0702 1 15
  213.045 3.2 49
  214.0562 1.9 29
  215.0615 3.8 59
  216.0673 2.8 43
  217.0631 6.2 96
  218.0706 8.6 133
  219.0592 1.1 17
  219.0789 7 108
  220.0869 15.3 237
  221.0709 9 139
  222.074 1.3 20
  228.0585 1 15
  229.0661 1.6 24
  230.0714 30.1 467
  231.0514 1.2 18
  231.0797 17.1 265
  232.088 2.7 41
  233.0689 0.8 12
  234.0648 0.8 12
  236.063 0.7 10
  237.0679 2.6 40
  243.0764 0.7 10
  244.0838 0.7 10
  246.0659 14.8 229
  247.0758 6.5 100
  248.0819 2.9 45
  258.0635 1.6 24
  259.0728 3.4 52
  260.0798 1.6 24
  275.0688 5 77
  276.0761 4.7 73
  278.0901 0.8 12
//