ACCESSION: MSBNK-Eawag-EQ362206
RECORD_TITLE: Mirtazapine; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3622
CH$NAME: Mirtazapine
CH$NAME: 2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3
CH$EXACT_MASS: 265.15790
CH$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$LINK: CHEBI
6950
CH$LINK: KEGG
C07570
CH$LINK: PUBCHEM
CID:4205
CH$LINK: INCHIKEY
RONZAEMNMFQXRA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4060
CH$LINK: COMPTOX
DTXSID0023325
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 266.1642
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-0005-1900000000-f4e13abbfa0358ad282c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0494 C3H6N+ 1 56.0495 -1.35
57.0572 C3H7N+ 1 57.0573 -1.24
58.065 C3H8N+ 1 58.0651 -1.3
65.0385 C5H5+ 1 65.0386 -1.48
67.0415 C4H5N+ 1 67.0417 -1.8
70.065 C4H8N+ 1 70.0651 -1.65
72.0807 C4H10N+ 1 72.0808 -1.74
78.0337 C5H4N+ 1 78.0338 -1.48
79.0415 C5H5N+ 1 79.0417 -1.53
79.0541 C6H7+ 1 79.0542 -1.48
80.0493 C5H6N+ 1 80.0495 -1.69
85.0759 C4H9N2+ 1 85.076 -1.7
89.0384 C7H5+ 1 89.0386 -2.21
90.0338 C6H4N+ 1 90.0338 -0.51
91.0541 C7H7+ 1 91.0542 -1.17
92.0493 C6H6N+ 1 92.0495 -1.47
93.0572 C6H7N+ 1 93.0573 -1.08
95.0603 C5H7N2+ 1 95.0604 -0.89
96.0442 C5H6NO+ 1 96.0444 -1.67
103.054 C8H7+ 1 103.0542 -1.91
104.0493 C7H6N+ 1 104.0495 -1.3
104.0618 C8H8+ 1 104.0621 -2.71
105.0444 C6H5N2+ 1 105.0447 -3.09
105.0697 C8H9+ 1 105.0699 -1.4
106.065 C7H8N+ 1 106.0651 -1
107.0602 C6H7N2+ 1 107.0604 -1.54
110.0599 C6H8NO+ 1 110.06 -1.27
115.0541 C9H7+ 1 115.0542 -1.27
116.0493 C8H6N+ 1 116.0495 -1.34
116.062 C9H8+ 1 116.0621 -0.7
117.0445 C7H5N2+ 1 117.0447 -1.66
117.0571 C8H7N+ 1 117.0573 -1.8
117.0697 C9H9+ 1 117.0699 -1.42
118.0524 C7H6N2+ 1 118.0525 -1.61
119.0603 C7H7N2+ 1 119.0604 -0.21
121.0759 C7H9N2+ 1 121.076 -1.44
127.0542 C10H7+ 1 127.0542 -0.6
128.0492 C9H6N+ 1 128.0495 -1.92
128.0619 C10H8+ 1 128.0621 -1.18
129.0697 C10H9+ 1 129.0699 -1.37
130.065 C9H8N+ 1 130.0651 -0.97
131.0603 C8H7N2+ 1 131.0604 -0.87
131.0728 C9H9N+ 1 131.073 -1.15
132.0679 C8H8N2+ 1 132.0682 -2.27
132.0805 C9H10N+ 1 132.0808 -2.24
133.0759 C8H9N2+ 1 133.076 -1.01
133.0885 C9H11N+ 1 133.0886 -0.38
134.0599 C8H8NO+ 1 134.06 -1.42
135.055 C7H7N2O+ 1 135.0553 -1.77
139.0539 C11H7+ 1 139.0542 -2.56
140.0491 C10H6N+ 1 140.0495 -2.54
141.0697 C11H9+ 1 141.0699 -1.18
142.0648 C10H8N+ 1 142.0651 -2.64
143.0728 C10H9N+ 1 143.073 -1.05
144.0806 C10H10N+ 1 144.0808 -1.22
145.0643 C10H9O+ 1 145.0648 -3.39
146.0598 C9H8NO+ 1 146.06 -1.71
146.0963 C10H12N+ 1 146.0964 -0.59
151.054 C12H7+ 1 151.0542 -1.63
152.062 C12H8+ 1 152.0621 -0.6
153.057 C11H7N+ 1 153.0573 -2.03
153.0697 C12H9+ 1 153.0699 -0.96
154.0649 C11H8N+ 1 154.0651 -1.4
155.0602 C10H7N2+ 1 155.0604 -1.26
158.0963 C11H12N+ 1 158.0964 -0.8
165.0698 C13H9+ 1 165.0699 -0.65
166.065 C12H8N+ 1 166.0651 -0.88
167.0728 C12H9N+ 1 167.073 -1.14
168.0806 C12H10N+ 1 168.0808 -1.28
169.0646 C12H9O+ 1 169.0648 -1.07
177.057 C13H7N+ 1 177.0573 -1.64
178.0649 C13H8N+ 1 178.0651 -1.16
179.0609 C12H7N2+ 1 179.0604 2.93
179.0727 C13H9N+ 1 179.073 -1.46
180.0691 C12H8N2+ 1 180.0682 4.72
180.0805 C13H10N+ 1 180.0808 -1.42
181.0758 C12H9N2+ 1 181.076 -1.35
181.0885 C13H11N+ 1 181.0886 -0.67
182.0961 C13H12N+ 1 182.0964 -1.57
190.0649 C14H8N+ 1 190.0651 -1.45
191.0727 C14H9N+ 1 191.073 -1.57
192.0677 C13H8N2+ 1 192.0682 -2.45
192.0806 C14H10N+ 1 192.0808 -0.71
193.0759 C13H9N2+ 1 193.076 -0.54
193.0886 C14H11N+ 1 193.0886 0.1
194.0837 C13H10N2+ 1 194.0838 -0.87
195.0914 C13H11N2+ 1 195.0917 -1.25
196.0755 C13H10NO+ 1 196.0757 -1.17
203.0725 C15H9N+ 1 203.073 -2.47
204.0804 C15H10N+ 1 204.0808 -1.69
205.0758 C14H9N2+ 1 205.076 -1.19
206.0715 C13H8N3+ 1 206.0713 0.9
206.0833 C14H10N2+ 1 206.0838 -2.86
206.097 C15H12N+ 1 206.0964 2.69
207.0914 C14H11N2+ 1 207.0917 -1.57
208.0992 C14H12N2+ 1 208.0995 -1.39
209.107 C14H13N2+ 1 209.1073 -1.36
216.0805 C16H10N+ 1 216.0808 -1.41
217.0883 C16H11N+ 1 217.0886 -1.25
218.0834 C15H10N2+ 1 218.0838 -2.25
219.0915 C15H11N2+ 1 219.0917 -0.89
220.0992 C15H12N2+ 1 220.0995 -1.18
221.107 C15H13N2+ 1 221.1073 -1.65
223.1223 C15H15N2+ 1 223.123 -2.94
233.1067 C16H13N2+ 1 233.1073 -2.55
235.1226 C16H15N2+ 1 235.123 -1.59
PK$NUM_PEAK: 106
PK$PEAK: m/z int. rel.int.
56.0494 2034080.2 12
57.0572 1222530.1 7
58.065 6092061 36
65.0385 9311354 55
67.0415 376409.3 2
70.065 5664476.5 33
72.0807 46716636 277
78.0337 1189936.5 7
79.0415 189408.8 1
79.0541 452312 2
80.0493 1905270.6 11
85.0759 545098.4 3
89.0384 402585.8 2
90.0338 732911.4 4
91.0541 6368866 37
92.0493 7786435 46
93.0572 395682.8 2
95.0603 323630.7 1
96.0442 2316584.5 13
103.054 1812885.5 10
104.0493 585354.1 3
104.0618 192785 1
105.0444 261556.2 1
105.0697 3491739 20
106.065 443794.5 2
107.0602 1606588.4 9
110.0599 18499026 110
115.0541 12637001 75
116.0493 4052163.5 24
116.062 537548.3 3
117.0445 4153911.2 24
117.0571 1332871.1 7
117.0697 1618039.2 9
118.0524 763067.1 4
119.0603 613226 3
121.0759 390275.2 2
127.0542 174212.3 1
128.0492 538592.2 3
128.0619 737276.9 4
129.0697 1020484 6
130.065 4475008 26
131.0603 2374235.8 14
131.0728 3987175.5 23
132.0679 517293.7 3
132.0805 613735.1 3
133.0759 1197401.5 7
133.0885 604723.9 3
134.0599 542569.4 3
135.055 2834167.2 16
139.0539 452350.9 2
140.0491 387614.1 2
141.0697 3378492.5 20
142.0648 174170.2 1
143.0728 412361.8 2
144.0806 3987188.8 23
145.0643 194757.7 1
146.0598 520614.8 3
146.0963 474035.6 2
151.054 1436196.5 8
152.062 1427845.5 8
153.057 989562.9 5
153.0697 1216839.4 7
154.0649 1704294 10
155.0602 857904.9 5
158.0963 170906.5 1
165.0698 2592143.8 15
166.065 1660586.5 9
167.0728 18604056 110
168.0806 18217806 108
169.0646 2770140.5 16
177.057 1488078.5 8
178.0649 13821399 82
179.0609 2017298.5 11
179.0727 10526637 62
180.0691 847628.2 5
180.0805 12573330 74
181.0758 1275196 7
181.0885 1367248.4 8
182.0961 1882529.1 11
190.0649 173690.8 1
191.0727 2406085 14
192.0677 348844.7 2
192.0806 1975944 11
193.0759 6009513.5 35
193.0886 447623.8 2
194.0837 134451808 799
195.0914 167965664 999
196.0755 1955715.9 11
203.0725 284627.4 1
204.0804 483746.1 2
205.0758 1798356.2 10
206.0715 746918.9 4
206.0833 1758867.9 10
206.097 175557.6 1
207.0914 3854657.2 22
208.0992 1528154.6 9
209.107 5078445 30
216.0805 182258.6 1
217.0883 1269324.5 7
218.0834 1051219 6
219.0915 6253222 37
220.0992 487069.2 2
221.107 769562 4
223.1223 375816.2 2
233.1067 1008727.1 5
235.1226 430928.5 2
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