MassBank Record: MSBNK-BAFG-CSL23111010577
ACCESSION: MSBNK-BAFG-CSL23111010577
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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-4920000000-f96f41867ed2844d7140
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
39.0229 0.9 14
50.0151 2.6 41
51.0232 10.7 169
52.0177 1.9 30
53.0389 2.2 34
55.018 4.3 67
59.0495 2.8 44
61.0081 0.9 14
63.023 2 31
65.0389 4.1 64
66.0337 1.5 23
67.0422 0.8 12
68.049 1.9 30
73.0078 1.6 25
74.0152 13.8 218
75.0233 63.2 999
76.0191 3.8 60
77.0262 5.6 88
77.0389 4.1 64
78.0344 7.9 124
79.0179 3.3 52
80.0129 2.7 42
81.0336 5 79
88.0185 4.9 77
89.0395 9.2 145
90.0342 1 15
90.0457 3.6 56
91.0546 7.1 112
93.0453 3.3 52
94.0527 0.7 11
95.0372 0.7 11
96.0454 3.7 58
97.0287 1.4 22
98.0153 0.7 11
99.0238 2.1 33
100.0202 0.7 11
101.0393 31.4 496
102.0346 1.2 18
102.0458 1.2 18
103.0312 1.1 17
104.0146 0.7 11
104.037 7.5 118
105.0454 3.1 49
106.0292 6.9 109
107.0113 0.8 12
108.02 2.9 45
109.0285 1.4 22
113.039 2.5 39
114.035 1.2 18
114.0465 1 15
115.0293 0.7 11
115.0555 2.6 41
116.0503 3.7 58
117.0575 5.9 93
121.0405 3.5 55
122.0229 0.9 14
123.0222 1.4 22
124.0386 1.3 20
125.0388 6.2 98
126.0344 1.4 22
126.0465 2.7 42
127.0531 6.9 109
128.0512 4.3 67
129.046 4.1 64
132.0088 1.1 17
133.0397 0.6 9
134.0263 0.9 14
135.0322 2.2 34
136.0406 0.7 11
137.0385 1.4 22
138.0355 0.9 14
138.0473 1.8 28
139.0541 9.1 143
140.0501 10.4 164
141.0547 1.8 28
142.0555 1 15
143.0609 1 15
149.0392 10.9 172
150.0457 19.7 311
151.0548 18.5 292
152.0501 16.7 263
153.0571 7.7 121
154.0677 4.9 77
155.0603 3.5 55
161.0366 5.9 93
162.0441 2.2 34
163.0532 5 79
164.0509 13.6 214
165.0557 8.3 131
166.0641 7.9 124
167.0676 4.9 77
168.0718 1.2 18
174.032 0.8 12
175.0413 5.6 88
176.0507 24.1 380
177.0582 17 268
178.0647 11.7 184
179.0611 7.8 123
180.0653 2 31
181.0762 1.5 23
187.0401 1.3 20
188.0507 5.6 88
189.05 2.1 33
189.0626 0.7 11
190.0599 5.3 83
191.0611 8.4 132
192.0695 20.7 327
193.0762 12.1 191
194.0668 0.7 11
195.0944 0.7 11
200.055 0.7 11
202.0542 4.6 72
203.0616 27.3 431
204.0629 7.9 124
205.0771 8.3 131
206.0718 2.3 36
213.0471 2.9 45
214.0531 1.4 22
215.0633 2.1 33
216.0654 1.2 18
217.0649 4.3 67
218.0728 4.7 74
219.0557 0.7 11
219.0771 2.9 45
220.088 3.9 61
221.0725 3.1 49
228.0574 1.1 17
229.0538 1 15
229.0699 1.1 17
230.0725 15.7 248
231.0802 7.5 118
246.0676 7.9 124
247.0762 2.7 42
259.0797 0.7 11
275.069 1 15
//