MassBank Record: MSBNK-BAFG-CSL2311108912
ACCESSION: MSBNK-BAFG-CSL2311108912
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 80 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$NAME: Mirtazapine
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C17H19N3
CH$EXACT_MASS: 265.1579
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4
CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
CH$LINK: CAS
61337-67-5
CH$LINK: INCHIKEY
RONZAEMNMFQXRA-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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 5.459 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652
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: splash10-00kf-1900000000-735a0969f184f5335d81
PK$NUM_PEAK: 85
PK$PEAK: m/z int. rel.int.
42.0469 1.7 35
44.0625 1.2 24
56.0572 0.8 16
58.0742 1.7 35
64.0429 0.5 10
65.0453 15.6 323
66.0396 0.6 12
67.0507 0.6 12
70.0717 1.3 26
72.0857 4.6 95
75.0267 0.8 16
76.0345 0.5 10
77.0436 7.7 159
78.0385 5.4 111
79.0482 0.8 16
79.0617 0.9 18
80.0536 1.3 26
89.0418 7.4 153
90.0392 4.2 87
91.0566 7.2 149
92.0519 8.6 178
93.0593 1 20
101.0398 1.7 35
102.0475 2.2 45
103.0548 4 82
104.0504 1.4 29
105.0718 0.8 16
113.0381 1.7 35
114.0465 1.5 31
115.0548 19.3 400
116.0504 4.9 101
117.0519 6.5 134
118.0534 2.2 45
119.0595 0.8 16
125.0391 1.6 33
126.0475 3.7 76
127.0539 7.5 155
128.0561 6.4 132
129.0574 1.7 35
130.066 7.9 163
131.0645 2.6 53
138.0422 0.8 16
139.0552 19.1 395
140.0552 14.2 294
141.0685 5.1 105
142.0649 0.8 16
143.0684 1.7 35
144.0823 1.9 39
149.0425 1.2 24
150.0465 7.6 157
151.0546 19.8 410
152.0616 22.4 464
153.0609 10.5 217
154.0647 3.3 68
155.0622 0.8 16
163.0564 2.3 47
164.0557 4.8 99
165.0644 7.5 155
166.0656 34.8 721
167.0732 41 849
168.0763 13.4 277
176.045 0.6 12
176.0584 1.2 24
177.0571 9 186
178.0639 9 186
179.0678 12.6 261
180.0793 10 207
181.0786 1.4 29
189.0686 1.2 24
190.0642 6.1 126
191.069 5.7 118
192.0684 28.2 584
193.0768 45.7 947
194.0841 48.2 999
195.091 3.5 72
202.0635 0.6 12
203.0709 0.6 12
204.0768 1.2 24
205.0753 4.3 89
206.0843 1.8 37
207.095 1.7 35
216.0825 1 20
217.0766 1.9 39
218.0821 6.5 134
219.0975 1.7 35
//