MassBank Record: MSBNK-BAFG-CSL23111010583
ACCESSION: MSBNK-BAFG-CSL23111010583
RECORD_TITLE: Erlotinib; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-0ue9-2950000000-f58033d995de05715dae
PK$NUM_PEAK: 174
PK$PEAK: m/z int. rel.int.
50.0154 1.1 15
51.0232 6.3 91
52.0192 1.2 17
53.0388 2 29
55.018 4.2 61
59.0495 5.3 77
63.0235 1.1 15
65.0394 4.6 66
67.0422 0.9 13
68.0494 3.1 45
73.0071 1 14
74.0149 8.3 120
75.0232 50.8 738
76.0185 1 14
77.026 2.1 30
77.0385 3.2 46
78.0341 10 145
79.018 5 72
80.0131 2.6 37
80.0509 0.9 13
81.0341 10 145
88.0186 2.2 31
89.0388 8.5 123
90.0335 1.7 24
90.0461 3.5 50
91.0189 1.5 21
91.0542 19.9 289
93.0456 2.9 42
94.053 0.8 11
95.0622 0.9 13
96.0446 11.1 161
97.0275 4.6 66
101.0392 68.7 999
102.0347 1.9 27
102.045 1.1 15
103.0435 0.8 11
104.0152 0.8 11
104.0374 9 130
105.0453 5.1 74
106.0292 19.2 279
107.0125 2 29
107.0367 0.8 11
108.021 2.9 42
109.0289 9.7 141
113.0387 1.3 18
115.0301 3.5 50
115.0542 2.5 36
116.0503 7.9 114
117.0574 16.2 235
118.0658 2.3 33
121.0403 5 72
122.0481 0.8 11
124.0396 3.3 47
125.0383 2.9 42
126.0464 1.5 21
127.0541 6.9 100
128.0498 7.9 114
129.0449 8.1 117
130.0437 1 14
130.0633 0.8 11
132.0082 2.2 31
132.0308 1.3 18
133.0398 2.3 33
134.0246 4.7 68
134.0464 1.1 15
135.0317 6.3 91
136.0398 3.4 49
137.0347 2.2 31
138.0467 1.2 17
139.0554 4.3 62
140.0495 6.8 98
141.0575 1.5 21
141.0685 1.1 15
142.0519 1.8 26
143.0254 1.2 17
143.0611 3.4 49
145.0401 0.9 13
148.0493 0.7 10
149.0372 6.7 97
149.0606 0.9 13
150.0444 21.5 312
151.0545 30.5 443
152.0511 21.6 314
153.0579 9.1 132
154.0652 9.6 139
155.0609 4 58
160.0286 1.1 15
160.0538 0.7 10
161.0358 28.3 411
162.036 2.2 31
162.051 0.8 11
163.0533 3.7 53
164.0508 7.1 103
165.0555 6.6 95
166.0651 9.2 133
167.0712 8.4 122
168.0733 3.3 47
169.0742 1.4 20
174.0403 1.3 18
175.0419 2.4 34
176.0506 24.7 359
177.0577 24.8 360
178.0649 24.2 351
179.0614 12.8 186
180.0476 0.8 11
180.0688 5.2 75
181.0747 5.4 78
182.0618 1.1 15
183.0571 1.9 27
187.0493 1.2 17
188.0509 6.8 98
189.0576 3.8 55
190.0646 7.3 106
191.0622 6.1 88
192.0689 20.7 301
193.0765 29.4 427
194.0675 1.4 20
194.0826 2.2 31
195.0929 3.2 46
200.0543 0.8 11
201.0441 0.8 11
201.0667 1 14
202.0549 2.5 36
203.0618 38.8 564
204.0682 17.6 255
205.0768 31.3 455
206.0694 12.4 180
207.078 5.4 78
208.0673 1.5 21
209.073 2.1 30
210.0634 0.8 11
211.0522 0.8 11
213.0459 2.4 34
214.0532 2.3 33
215.0618 6.2 90
216.0711 2.2 31
217.0668 5.9 85
218.0732 8.1 117
219.0798 9.1 132
220.0884 30.9 449
221.0709 15.8 229
222.0719 0.9 13
222.1011 1.1 15
223.0629 0.8 11
223.0886 0.8 11
228.0623 0.8 11
229.0617 0.7 10
230.0727 40.4 587
231.0807 32.3 469
232.089 7.6 110
233.0714 1.7 24
234.0739 1.8 26
235.073 0.8 11
236.0713 1.2 17
237.0677 8.1 117
242.0738 1.3 18
243.0815 2.2 31
244.0903 1 14
246.0675 18.6 270
247.0762 6.9 100
248.0822 12 174
249.0908 1.1 15
250.0761 0.8 11
250.0954 0.7 10
251.0831 1.5 21
258.0688 2.5 36
259.0534 2.5 36
259.0744 7.1 103
260.0829 6.7 97
261.0646 1.3 18
274.0661 1.5 21
275.0715 9.7 141
276.0783 19.6 285
278.0937 3.8 55
//