MassBank Record: MSBNK-BAFG-CSL23111012224
ACCESSION: MSBNK-BAFG-CSL23111012224
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 80 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 392.1616
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: splash10-00kf-0390000000-b445a3e55aef396baa93
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
65.9979 0.3 49
118.0292 0.3 49
133.0161 0.5 83
134.0252 1.2 199
141.0474 1.8 299
143.027 0.3 49
163.0425 0.5 83
164.0467 0.4 66
165.0479 0.9 149
167.0594 0.4 66
189.0458 0.9 149
190.0554 1.9 316
191.0625 3.7 616
192.0592 0.7 116
201.0446 0.8 133
204.0619 0.7 116
216.0568 2.9 482
217.0656 0.5 83
218.072 3.7 616
219.0569 1.7 283
220.051 0.7 116
227.0479 0.8 133
228.0581 1.4 233
229.0639 1.6 266
230.0718 0.8 133
244.0508 4.7 782
245.0596 2.2 366
246.0641 1 166
257.061 1.5 249
258.0684 3.1 516
273.0561 1.6 266
274.0628 6 999
276.0761 0.7 116
//