MassBank Record: MSBNK-BAFG-CSL2311108910
ACCESSION: MSBNK-BAFG-CSL2311108910
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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: splash10-000i-9800000000-302adc9b32bd4eeb820d
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
42.0439 1.1 134
52.0262 0.6 73
56.0581 0.5 60
64.0306 0.9 109
65.0456 3.3 402
73.0152 1 121
74.0203 8.2 999
75.027 5.7 694
76.0356 2.5 304
77.0433 5.8 706
78.0399 0.6 73
78.0484 0.5 60
85.0113 2.1 255
86.0184 5.1 621
87.0265 6.3 767
88.0209 0.9 109
88.0332 1.7 207
89.0409 7.7 938
91.0592 0.8 97
98.0168 5.8 706
99.0244 2.7 328
100.03 0.8 97
101.0406 0.8 97
102.0488 1.6 194
109.0073 0.9 109
110.0158 1.9 231
111.0232 1.7 207
112.0205 0.8 97
113.0393 5.8 706
114.0364 1.4 170
114.0505 0.6 73
115.056 2 243
116.0482 0.4 48
122.0149 1.5 182
123.0237 0.6 73
124.0315 0.6 73
125.035 0.8 97
126.0465 2.7 328
127.0514 0.5 60
137.0399 2.8 341
138.0436 1.8 219
139.0539 6.3 767
140.0505 2.7 328
149.0393 0.9 109
150.0473 5 609
151.0536 2.9 353
152.0628 1 121
161.0385 1.2 146
162.0502 1.4 170
163.055 2.2 268
164.05 3.7 450
175.0432 0.5 60
187.0443 0.5 60
188.0465 1 121
190.0637 0.5 60
191.0653 0.7 85
//