MassBank Record: MSBNK-BAFG-CSL23111010587
ACCESSION: MSBNK-BAFG-CSL23111010587
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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: splash10-004i-0590000000-7cbe65f6e1545ed1c9f7
PK$NUM_PEAK: 118
PK$PEAK: m/z int. rel.int.
59.0494 7.1 46
68.0489 1.6 10
74.0148 2.5 16
75.0228 13.7 89
77.0385 3.6 23
78.0338 3.8 24
79.0175 1.6 10
81.0334 7.8 50
89.0386 3.7 24
91.0544 24.2 157
95.0605 2 12
96.0447 13.4 87
97.0284 3.9 25
101.0389 58.5 380
102.0339 2 12
105.0446 3.8 24
106.029 13.7 89
109.0287 16.4 106
115.0298 2 12
116.0498 8 51
117.0574 17.5 113
118.0659 16.8 109
121.04 2.1 13
123.0551 2.9 18
124.039 7.5 48
127.0549 2.6 16
128.0496 12.9 83
129.0455 7.5 48
133.0398 5.2 33
134.0233 6 38
135.0322 5.7 37
136.0389 17 110
137.035 3.4 22
140.0504 3 19
142.0558 1.6 10
143.0609 14.4 93
149.0357 4 25
150.0432 9 58
151.0524 27.7 180
152.0503 9.1 59
153.0558 4.2 27
154.0651 7.9 51
155.0665 3.2 20
161.035 69.1 449
162.0376 7.6 49
163.0541 3.2 20
164.0496 2.1 13
165.0594 2.1 13
166.0652 4.1 26
167.0714 5.6 36
168.0674 1.7 11
168.0811 4 25
176.0507 8.8 57
177.0549 12.7 82
178.0655 28.2 183
179.0606 9 58
180.0762 6.8 44
181.075 7.2 46
182.0642 1.8 11
182.0858 2.3 14
183.0702 1.7 11
188.0476 4.7 30
190.0657 6.6 42
191.0665 7.1 46
192.069 10.8 70
193.0765 16 103
194.0776 5 32
195.092 16 103
201.0653 2.2 14
203.0608 14.8 96
204.0686 14.7 95
205.0772 58.9 382
206.0619 35.1 228
207.0789 19.8 128
208.0703 3.6 23
209.0733 3.4 22
211.0611 2.7 17
215.0612 8 51
216.0668 2.2 14
217.0626 4.3 27
218.0731 2.9 18
219.0791 9.9 64
220.0873 57 370
221.0714 17.1 111
222.0817 3.1 20
222.102 9.6 62
223.085 6.8 44
230.0714 28.5 185
231.0796 54.7 355
232.0871 21.9 142
233.0707 9.5 61
233.0957 3 19
234.0659 6.2 40
235.075 5 32
236.0678 4.9 31
237.0668 31.8 206
238.074 6.5 42
242.0724 2.1 13
243.0524 3.3 21
243.0775 3.1 20
244.0861 2.5 16
246.0654 11.8 76
247.0732 12.1 78
248.083 53.1 345
249.0886 6.1 39
250.0977 24.4 158
251.0819 15.2 98
258.0677 5.1 33
259.0747 12 77
260.0827 28.4 184
261.0673 17.4 113
262.0621 1.9 12
275.0698 12.9 83
276.0778 143.6 933
277.084 3.9 25
278.0934 153.7 999
290.0906 7 45
304.1092 6.8 44
//