MassBank Record: MSBNK-BAFG-CSL23111010579
ACCESSION: MSBNK-BAFG-CSL23111010579
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0fb9-6910000000-7ec86e363997006b0cc0
PK$NUM_PEAK: 119
PK$PEAK: m/z int. rel.int.
39.0229 1.6 22
49.0071 0.8 11
50.0149 4.9 69
51.023 14.8 210
52.018 3.2 45
53.0396 1.5 21
55.0175 2.8 39
59.0491 1.4 19
61.0078 1.5 21
62.0153 1.7 24
63.0233 3.8 54
65.0385 3.4 48
66.0341 2.2 31
67.0427 1.1 15
68.0129 0.9 12
68.0492 1.3 18
73.0071 3.1 44
74.0154 30.4 432
75.0233 70.3 999
76.0186 4.8 68
77.0275 7.6 108
77.0381 5.2 73
78.0343 5.1 72
79.0181 2.4 34
80.014 2.3 32
81.0334 1.6 22
86.016 0.9 12
87.0224 2.1 29
88.019 7 99
89.0391 11.5 163
90.0348 0.9 12
90.0461 2.2 31
91.0546 2.8 39
93.0455 2.7 38
94.03 0.8 11
96.0445 1.3 18
98.0156 1.9 27
99.0225 6.4 90
100.0183 1 14
100.0319 1.3 18
101.0389 15.9 225
102.0343 2 28
102.0465 2 28
103.0313 1.1 15
104.0384 3.5 49
105.0455 2 28
106.0285 1.9 27
108.0218 3.1 44
113.0393 3.8 54
114.0348 1.9 27
115.0346 0.9 12
115.0542 3.5 49
116.0491 3.2 45
117.0571 2.3 32
121.0393 1.8 25
122.015 0.8 11
123.0229 4.2 59
124.0314 1.1 15
125.0392 7.7 109
126.0462 5 71
127.0417 2.1 29
127.0535 4 56
128.0506 3.2 45
129.0444 1.4 19
130.0419 0.7 9
135.0295 1.1 15
137.039 3.9 55
138.0432 6.4 90
139.0552 7.9 112
140.0497 9.3 132
141.0571 1.3 18
142.0546 0.9 12
148.0307 1.1 15
149.0392 15.7 223
150.0465 21.9 311
151.0543 12.6 179
152.0495 10.3 146
153.0521 5 71
154.0657 1.8 25
155.0611 1.4 19
161.0375 2.1 29
162.0458 2 28
163.0516 4.3 61
164.0507 16.5 234
165.0523 6.9 98
166.0627 4.1 58
167.0671 2.3 32
174.0323 0.9 12
174.0448 0.7 9
175.0426 10.6 150
176.0507 19.3 274
177.056 10.4 147
178.0506 1.4 19
178.0645 2.8 39
179.0605 4.3 61
180.0608 0.9 12
186.0316 1.2 17
187.0443 1.5 21
188.0501 4.8 68
189.0508 2.3 32
190.0572 3.7 52
191.0607 7.2 102
192.0694 10.6 150
193.0762 2.7 38
201.0506 1.3 18
202.0533 2.9 41
203.0613 15.3 217
204.059 2.7 38
205.0766 1.8 25
213.0477 1.8 25
214.0539 0.8 11
215.0614 0.9 12
216.0603 1.3 18
217.0659 3 42
218.0735 2.1 29
228.0547 1.1 15
230.0721 5.5 78
231.0774 1.5 21
246.0677 2 28
//