MassBank Record: MSBNK-BAFG-CSL2311108915
ACCESSION: MSBNK-BAFG-CSL2311108915
RECORD_TITLE: Mirtazapine; 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$NAME: Mirtazapine
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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-d4c0273c992a61c5540e
PK$NUM_PEAK: 91
PK$PEAK: m/z int. rel.int.
42.0458 2 54
56.0582 1 27
58.0752 1.4 37
64.033 1.2 32
65.0455 12.9 349
66.0385 0.7 18
66.0466 0.5 13
67.0483 0.7 18
70.0704 0.9 24
72.0849 2.2 59
74.0189 0.9 24
75.0283 1.7 46
76.0348 0.8 21
77.0434 9.3 251
78.0386 4.7 127
79.0535 0.9 24
80.0548 1.4 37
88.0368 0.6 16
89.0418 9.8 265
90.0348 0.8 21
90.0474 2.7 73
91.0557 5.8 157
92.0513 5 135
93.06 0.5 13
98.0169 0.6 16
99.0259 0.7 18
101.0414 2.3 62
102.0466 3.3 89
103.0561 4.2 113
104.0489 0.9 24
105.0681 0.4 10
113.0389 2.3 62
114.0459 2.1 56
115.0552 19.3 522
116.0511 3.8 102
117.058 2.5 67
118.0529 1 27
119.0583 0.4 10
125.0404 2.8 75
126.0481 5.8 157
127.0546 8.5 230
128.0572 6.6 178
129.0593 1.2 32
130.0656 6.4 173
131.0627 2 54
137.041 0.8 21
138.0457 1.6 43
139.0548 29.6 801
140.0531 18.3 495
141.062 2.9 78
142.0651 0.5 13
143.0767 0.5 13
144.0814 1 27
149.0452 0.9 24
150.0467 12 324
151.0539 19.4 525
152.0626 21.2 573
153.0561 6.5 175
154.0658 1.6 43
155.0675 0.6 16
162.0425 0.4 10
163.0531 6 162
164.0539 7.5 203
165.0605 8.3 224
166.0651 36.9 999
167.0727 23.8 644
168.0722 7.1 192
176.0474 0.7 18
176.0602 1.4 37
177.0575 7.2 194
178.0651 6.7 181
179.0673 7.8 211
180.0782 5.8 157
181.0769 0.8 21
188.0516 1.3 35
189.0665 1.3 35
190.0652 6.6 178
191.0651 4.5 121
192.0681 32.5 879
193.0769 34.5 934
194.0841 16.3 441
195.0921 0.5 13
202.0628 0.5 13
203.0761 0.4 10
204.0794 0.5 13
205.0776 3.9 105
206.0806 1.2 32
216.0689 1 27
217.0744 1.5 40
218.0846 4.2 113
219.0936 0.6 16
//