MassBank Record: MSBNK-BAFG-CSL2311108913
ACCESSION: MSBNK-BAFG-CSL2311108913
RECORD_TITLE: Mirtazapine; 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$NAME: Mirtazapine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 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: splash10-0gw0-3900000000-d96b8a1c832d7b01bfe5
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
42.045 2 70
44.0626 0.6 21
52.0332 0.5 17
56.0559 0.6 21
58.0742 0.8 28
64.0303 0.8 28
64.0436 0.5 17
65.0454 9.6 340
66.0404 0.8 28
67.0511 0.7 24
72.0854 0.7 24
74.0204 3.3 116
75.0273 6 212
76.036 2.8 99
77.0436 12 425
78.0432 4 141
85.0108 0.7 24
86.0193 1.8 63
87.0261 2.9 102
88.0345 2.5 88
89.0416 12 425
90.0372 0.5 17
90.0485 1 35
91.0569 3.1 109
92.0528 1.3 46
98.0177 2.3 81
99.0251 2.7 95
100.0302 1.1 38
101.0414 2.1 74
102.0476 4.3 152
103.0555 2.1 74
104.0525 0.6 21
110.0168 0.8 28
111.025 0.6 21
113.0395 9.9 350
114.048 3.2 113
115.0555 9.7 343
116.0503 1.8 63
117.0539 1.1 38
122.0164 0.7 24
123.0192 0.5 17
124.0337 0.5 17
125.0386 2.5 88
126.0464 6.4 226
127.0537 3.9 138
128.058 2 70
129.0474 0.5 17
130.0656 0.8 28
137.0389 2.8 99
138.0465 5.2 184
139.0551 28.2 999
140.05 13.9 492
141.0567 0.9 31
142.0596 0.5 17
149.0399 1.5 53
150.0461 12.8 453
151.0546 10.5 371
152.0622 9.8 347
153.0609 0.5 17
161.0386 0.9 31
162.0481 2 70
163.0547 6.2 219
164.0494 12.3 435
165.0575 4.2 148
166.0652 8 283
167.0741 1.8 63
168.0724 0.5 17
174.0402 0.6 21
175.0454 0.7 24
176.0552 1.2 42
177.0545 2.1 74
178.0653 1.4 49
179.0598 0.6 21
180.075 0.6 21
188.0504 1.5 53
189.0563 1.3 46
190.0665 2.2 77
191.0632 3.2 113
192.0675 7.4 262
193.0743 0.9 31
194.0858 0.5 17
202.0626 0.5 17
203.0586 0.5 17
205.0667 0.6 21
//