MassBank Record: MSBNK-BAFG-CSL23111010578
ACCESSION: MSBNK-BAFG-CSL23111010578
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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: splash10-0fb9-5910000000-0b474d2cc773b972833e
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
39.0229 1 13
49.008 0.7 9
50.0151 3.8 53
51.0232 12.9 180
52.0179 2.3 32
53.0387 1.4 19
55.0179 3.3 46
59.0491 2.3 32
61.007 1 13
62.0148 1 13
63.0224 2.8 39
65.039 3.9 54
66.0332 1.9 26
67.0408 0.9 12
68.0492 1.3 18
73.0071 2.1 29
74.0149 21.1 295
75.023 71.4 999
76.018 4.2 58
77.0265 6.3 88
77.0379 4.8 67
78.0336 6.7 93
79.0172 3.7 51
80.013 2.6 36
81.0336 3 41
87.0234 1.4 19
88.018 6.7 93
89.0385 12 167
90.0346 0.8 11
90.0457 2.6 36
91.0542 4.3 60
93.045 2.9 40
96.0445 1.7 23
97.028 1.3 18
98.0151 1.2 16
99.0221 4.2 58
100.0179 1.1 15
101.0384 22.9 320
102.034 1.3 18
102.0454 1.4 19
103.0282 0.9 12
104.015 0.8 11
104.037 5.1 71
105.0446 2.2 30
106.0285 4.3 60
108.0202 3.1 43
113.0385 3.1 43
114.0376 3.3 46
115.0298 1.2 16
115.0533 2.6 36
116.0488 3.5 48
117.057 3.8 53
121.0399 3.3 46
123.0223 2.4 33
125.0388 7.2 100
126.0452 6.1 85
127.0503 6.5 90
128.049 3.6 50
129.0444 2.7 37
133.042 0.7 9
135.0314 1.5 20
137.0375 2.5 34
138.0427 3.7 51
139.0534 8.4 117
140.05 9.9 138
141.057 1.4 19
142.0546 0.9 12
149.0388 11.8 165
150.0453 20.8 291
151.0536 16.4 229
152.0501 15 209
153.0564 7.1 99
154.0642 2.7 37
155.0605 2.5 34
161.0362 3.8 53
162.0452 3.1 43
163.0415 2.1 29
163.0537 2.7 37
164.0496 15.9 222
165.0534 8.8 123
166.0653 6 83
167.0662 3.4 47
168.0687 0.9 12
174.0351 1.3 18
175.0425 8 111
176.0493 24.3 339
177.0566 16.4 229
178.0632 7.1 99
179.0606 6 83
180.0693 0.9 12
186.0321 1.3 18
187.0459 1.3 18
188.0493 6.5 90
189.0507 2.3 32
190.0542 3.4 47
190.0689 1.2 16
191.06 9.2 128
192.0674 17.1 239
193.0752 6.3 88
201.0507 1.3 18
202.0518 4.9 68
203.0605 21.7 303
204.0603 7.2 100
205.0758 4 55
206.0694 1.2 16
213.0447 2.6 36
214.0513 0.9 12
215.0592 1.4 19
216.0657 1.7 23
217.0634 3.1 43
218.0715 4 55
219.0792 1.5 20
220.0859 1.8 25
221.0719 0.9 12
228.0521 1.2 16
229.0596 1.3 18
230.0718 10.5 146
231.0775 3.1 43
246.067 4 55
247.0763 1 13
//