MassBank Record: MSBNK-BAFG-CSL2311108905
ACCESSION: MSBNK-BAFG-CSL2311108905
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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: splash10-0gw0-4900000000-b6be1e30baed96c5009b
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
42.0445 1.6 84
44.0621 0.7 37
65.0449 7 370
66.0388 0.8 42
72.0838 0.6 31
73.0084 0.5 26
74.0195 6.8 359
75.0271 6.2 327
76.0226 0.4 21
76.035 2.5 132
77.0427 10.7 565
78.0388 0.8 42
78.0517 1.5 79
85.0126 1.1 58
86.0186 2.5 132
87.0257 4.7 248
88.0333 3.1 163
89.0417 10 528
90.0427 1.3 68
91.0569 1.1 58
92.0506 0.6 31
98.0168 3.7 195
99.0233 3.3 174
100.0227 0.5 26
100.0334 0.9 47
101.0374 1.3 68
102.0466 3.9 206
103.0575 0.8 42
104.0509 0.6 31
110.0178 0.8 42
111.0204 1 52
112.0293 0.8 42
113.0397 8.2 433
114.0415 2.7 142
115.0547 6.4 338
116.0482 0.7 37
117.0522 0.5 26
122.0149 0.9 47
124.0287 0.7 37
125.0387 1.9 100
126.0463 5.6 296
127.0551 1.6 84
128.0605 0.8 42
129.0447 0.4 21
130.064 0.5 26
131.0627 0.6 31
137.0398 3.9 206
138.0468 3.8 200
139.0538 18.9 999
140.0497 8.6 454
149.0368 1.4 74
150.0459 8.5 449
151.0551 7.5 396
152.0628 4.6 243
161.0402 0.9 47
162.0447 1.5 79
163.0552 4.9 259
164.0504 9.6 507
165.0551 2.1 111
166.063 2.9 153
167.0709 0.4 21
175.0427 0.6 31
176.0502 0.6 31
177.058 1.3 68
178.0622 0.9 47
179.066 0.5 26
188.0477 1.1 58
189.0528 0.5 26
190.0644 1.4 74
191.06 1.5 79
192.0673 2.1 111
216.0722 0.6 31
//