MassBank Record: MSBNK-BAFG-CSL23111012234
ACCESSION: MSBNK-BAFG-CSL23111012234
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 NEGATIVE
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 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: splash10-0153-2920000000-82a6ad97f74105259fda
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
41.0034 0.1 99
41.0136 0.1 99
50.0042 0.2 199
65.999 0.3 299
88.0195 0.1 99
89.0129 0.2 199
90.0341 0.1 99
105.0229 0.1 99
114.0331 0.2 199
115.0319 0.1 99
133.0156 0.1 99
139.0303 0.5 499
140.0299 0.2 199
141.0445 0.5 499
163.0312 0.3 299
164.0382 0.1 99
164.0491 0.3 299
165.0454 0.8 799
165.0586 0.1 99
188.0461 0.1 99
189.0446 1 999
190.0424 0.1 99
190.0512 0.1 99
191.063 0.2 199
214.0373 0.2 199
214.0443 0.1 99
216.058 0.4 399
244.0525 0.4 399
//