ACCESSION: MSBNK-Eawag-EQ362208
RECORD_TITLE: Mirtazapine; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-014l-2900000000-6c01bee517524e647dc2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -1.11
52.0181 C3H2N+ 1 52.0182 -0.49
52.0308 C4H4+ 1 52.0308 0.16
53.0385 C4H5+ 1 53.0386 -0.88
54.0338 C3H4N+ 1 54.0338 -0.84
55.0417 C3H5N+ 1 55.0417 0.72
56.0494 C3H6N+ 1 56.0495 -0.81
57.0572 C3H7N+ 1 57.0573 -1.59
58.0651 C3H8N+ 1 58.0651 -0.96
62.0149 C5H2+ 1 62.0151 -2.6
63.0228 C5H3+ 1 63.0229 -1.53
64.0181 C4H2N+ 1 64.0182 -0.87
64.0307 C5H4+ 1 64.0308 -0.81
65.0385 C5H5+ 1 65.0386 -1.18
66.0337 C4H4N+ 1 66.0338 -1.75
66.0464 C5H6+ 1 66.0464 -0.63
67.0416 C4H5N+ 1 67.0417 -1.05
70.065 C4H8N+ 1 70.0651 -1.79
72.0807 C4H10N+ 1 72.0808 -1.47
74.0148 C6H2+ 1 74.0151 -3.8
75.0228 C6H3+ 1 75.0229 -2.35
76.0305 C6H4+ 1 76.0308 -3.57
77.0384 C6H5+ 1 77.0386 -2.42
78.0337 C5H4N+ 1 78.0338 -1.61
78.0464 C6H6+ 1 78.0464 -0.66
79.0416 C5H5N+ 1 79.0417 -1.27
79.0541 C6H7+ 1 79.0542 -2.11
80.0494 C5H6N+ 1 80.0495 -1.32
81.0333 C5H5O+ 1 81.0335 -1.99
87.0228 C7H3+ 1 87.0229 -1.22
88.0306 C7H4+ 1 88.0308 -2.18
89.0385 C7H5+ 1 89.0386 -1.31
90.0337 C6H4N+ 1 90.0338 -0.95
90.0463 C7H6+ 1 90.0464 -1.13
91.0416 C6H5N+ 1 91.0417 -0.99
91.0541 C7H7+ 1 91.0542 -1.06
92.0494 C6H6N+ 1 92.0495 -1.15
93.0445 C5H5N2+ 1 93.0447 -2.31
93.0572 C6H7N+ 1 93.0573 -0.87
95.049 C6H7O+ 1 95.0491 -1.07
96.0443 C5H6NO+ 1 96.0444 -1.25
99.0228 C8H3+ 1 99.0229 -1.38
101.0384 C8H5+ 1 101.0386 -2.04
102.0463 C8H6+ 1 102.0464 -1.29
103.0541 C8H7+ 1 103.0542 -1.33
104.0494 C7H6N+ 1 104.0495 -1.02
104.0618 C8H8+ 1 104.0621 -2.23
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0698 C8H9+ 1 105.0699 -0.44
106.0653 C7H8N+ 1 106.0651 1.55
107.0603 C6H7N2+ 1 107.0604 -0.51
108.0442 C6H6NO+ 1 108.0444 -1.76
110.0599 C6H8NO+ 1 110.06 -1.37
113.0385 C9H5+ 1 113.0386 -0.32
114.0334 C8H4N+ 1 114.0338 -3.47
114.0463 C9H6+ 1 114.0464 -0.8
115.0541 C9H7+ 1 115.0542 -1.01
116.0494 C8H6N+ 1 116.0495 -1
116.0619 C9H8+ 1 116.0621 -1.05
117.0446 C7H5N2+ 1 117.0447 -0.89
117.0572 C8H7N+ 1 117.0573 -1.2
117.0696 C9H9+ 1 117.0699 -2.02
118.0413 C8H6O+ 1 118.0413 -0.05
118.0523 C7H6N2+ 1 118.0525 -1.78
118.0649 C8H8N+ 1 118.0651 -1.57
119.0488 C8H7O+ 1 119.0491 -2.61
119.0603 C7H7N2+ 1 119.0604 -0.29
122.0601 C7H8NO+ 1 122.06 0.16
125.0385 C10H5+ 1 125.0386 -0.53
126.0463 C10H6+ 1 126.0464 -0.89
127.0414 C9H5N+ 1 127.0417 -1.89
127.0541 C10H7+ 1 127.0542 -1.31
128.0493 C9H6N+ 1 128.0495 -1.68
128.0619 C10H8+ 1 128.0621 -1.34
129.0446 C8H5N2+ 1 129.0447 -0.89
129.0572 C9H7N+ 1 129.0573 -0.86
130.065 C9H8N+ 1 130.0651 -0.74
131.0602 C8H7N2+ 1 131.0604 -1.03
131.073 C9H9N+ 1 131.073 0.22
132.0568 C9H8O+ 1 132.057 -0.96
132.0678 C8H8N2+ 1 132.0682 -2.8
132.0807 C9H10N+ 1 132.0808 -0.88
134.0599 C8H8NO+ 1 134.06 -1.27
135.0551 C7H7N2O+ 1 135.0553 -1.11
138.0462 C11H6+ 1 138.0464 -1.1
139.0541 C11H7+ 1 139.0542 -1.05
140.0494 C10H6N+ 1 140.0495 -0.75
140.0618 C11H8+ 1 140.0621 -1.44
141.0572 C10H7N+ 1 141.0573 -0.71
141.0697 C11H9+ 1 141.0699 -1.25
142.0523 C9H6N2+ 1 142.0525 -1.55
142.0649 C10H8N+ 1 142.0651 -1.52
143.0491 C10H7O+ 1 143.0491 -0.29
143.0729 C10H9N+ 1 143.073 -0.07
144.0806 C10H10N+ 1 144.0808 -1.43
145.0647 C10H9O+ 1 145.0648 -0.49
146.0599 C9H8NO+ 1 146.06 -1.17
149.0384 C12H5+ 1 149.0386 -1.12
150.0463 C12H6+ 1 150.0464 -0.68
151.0541 C12H7+ 1 151.0542 -1.04
152.0495 C11H6N+ 1 152.0495 0.29
152.0619 C12H8+ 1 152.0621 -0.93
153.0445 C10H5N2+ 1 153.0447 -1.14
153.0572 C11H7N+ 1 153.0573 -0.92
153.0697 C12H9+ 1 153.0699 -1.15
154.0651 C11H8N+ 1 154.0651 -0.3
155.0602 C10H7N2+ 1 155.0604 -1.26
156.0569 C11H8O+ 1 156.057 -0.36
163.054 C13H7+ 1 163.0542 -1.21
164.0493 C12H6N+ 1 164.0495 -1.19
164.0617 C13H8+ 1 164.0621 -2.08
165.0575 C12H7N+ 1 165.0573 1.21
165.0698 C13H9+ 1 165.0699 -0.53
166.065 C12H8N+ 1 166.0651 -0.64
167.0728 C12H9N+ 1 167.073 -0.78
168.0566 C12H8O+ 1 168.057 -2.3
168.0682 C11H8N2+ 1 168.0682 -0.18
168.0805 C12H10N+ 1 168.0808 -1.64
169.0646 C12H9O+ 1 169.0648 -0.95
170.0599 C11H8NO+ 1 170.06 -0.88
175.0411 C13H5N+ 1 175.0417 -3.43
176.0496 C13H6N+ 1 176.0495 0.76
176.0621 C14H8+ 1 176.0621 0.16
177.0571 C13H7N+ 1 177.0573 -1.19
178.0649 C13H8N+ 1 178.0651 -1.04
179.0602 C12H7N2+ 1 179.0604 -0.75
179.0725 C13H9N+ 1 179.073 -2.29
180.0554 C11H6N3+ 1 180.0556 -1.52
180.0679 C12H8N2+ 1 180.0682 -1.72
180.0805 C13H10N+ 1 180.0808 -1.31
181.0755 C12H9N2+ 1 181.076 -3.01
183.0677 C12H9NO+ 1 183.0679 -1.01
184.0754 C12H10NO+ 1 184.0757 -1.63
189.0574 C14H7N+ 1 189.0573 0.68
189.0698 C15H9+ 1 189.0699 -0.51
190.0649 C14H8N+ 1 190.0651 -1.29
191.06 C13H7N2+ 1 191.0604 -2.17
191.0727 C14H9N+ 1 191.073 -1.47
192.068 C13H8N2+ 1 192.0682 -1.2
193.0759 C13H9N2+ 1 193.076 -0.7
194.0837 C13H10N2+ 1 194.0838 -0.72
195.0915 C13H11N2+ 1 195.0917 -1
196.0759 C13H10NO+ 1 196.0757 1.02
203.0728 C15H9N+ 1 203.073 -0.59
204.0551 C13H6N3+ 1 204.0556 -2.47
204.0808 C15H10N+ 1 204.0808 0.12
205.0758 C14H9N2+ 1 205.076 -1.05
206.0836 C14H10N2+ 1 206.0838 -1.02
207.0915 C14H11N2+ 1 207.0917 -1.04
214.0645 C16H8N+ 1 214.0651 -2.97
216.0682 C15H8N2+ 1 216.0682 0.14
216.0807 C16H10N+ 1 216.0808 -0.54
217.0758 C15H9N2+ 1 217.076 -1.13
218.0836 C15H10N2+ 1 218.0838 -0.96
219.0914 C15H11N2+ 1 219.0917 -1.35
PK$NUM_PEAK: 156
PK$PEAK: m/z int. rel.int.
50.0151 1638616.2 50
51.0229 1666487.2 51
52.0181 332368.2 10
52.0308 150657.3 4
53.0385 1915356.2 59
54.0338 122755.8 3
55.0417 75050.6 2
56.0494 2587654.2 80
57.0572 977264.1 30
58.0651 2319680.5 71
62.0149 422222.9 13
63.0228 4482723 139
64.0181 526393.9 16
64.0307 773615.9 24
65.0385 28252780 876
66.0337 912995.8 28
66.0464 721185.2 22
67.0416 1400408 43
70.065 1344503.1 41
72.0807 3886130.2 120
74.0148 166392 5
75.0228 986601 30
76.0305 100552.7 3
77.0384 2295813.8 71
78.0337 3368359.2 104
78.0464 979444.4 30
79.0416 973586.7 30
79.0541 697573.9 21
80.0494 1775240 55
81.0333 154391.6 4
87.0228 166643 5
88.0306 116403.8 3
89.0385 9215830 285
90.0337 1984671.2 61
90.0463 2467250.8 76
91.0416 1551509.2 48
91.0541 7165261.5 222
92.0494 3739529 116
93.0445 138373.2 4
93.0572 977711 30
95.049 4673287.5 145
96.0443 2887239.5 89
99.0228 319591.2 9
101.0384 385915.1 11
102.0463 1760357.4 54
103.0541 3776340 117
104.0494 1216723.4 37
104.0618 93607.8 2
105.0446 2897263 89
105.0698 328969.5 10
106.0653 112199.4 3
107.0603 75251.2 2
108.0442 450219.2 13
110.0599 2006750.8 62
113.0385 617007.2 19
114.0334 101216.8 3
114.0463 613694.1 19
115.0541 20292548 629
116.0494 2672974.8 82
116.0619 736946.4 22
117.0446 1040969.2 32
117.0572 3190398.2 98
117.0696 312036.5 9
118.0413 110557.9 3
118.0523 1267217.2 39
118.0649 133131.8 4
119.0488 286471.8 8
119.0603 702896.4 21
122.0601 103935.3 3
125.0385 1113492.1 34
126.0463 2897815.2 89
127.0414 410408.3 12
127.0541 2321835 72
128.0493 1451598.1 45
128.0619 3188589.8 98
129.0446 1057794.9 32
129.0572 1400504.1 43
130.065 6528233 202
131.0602 1703353.8 52
131.073 397183.3 12
132.0568 288268.1 8
132.0678 116570.7 3
132.0807 135075.1 4
134.0599 163258.4 5
135.0551 332580.3 10
138.0462 310114 9
139.0541 17904478 555
140.0494 6659472 206
140.0618 6189905.5 192
141.0572 1273044.2 39
141.0697 2684914.5 83
142.0523 179247.7 5
142.0649 581266.4 18
143.0491 145676.4 4
143.0729 879973.8 27
144.0806 940381.6 29
145.0647 1368174.5 42
146.0599 968948.4 30
149.0384 179820.1 5
150.0463 6515735.5 202
151.0541 4018967.2 124
152.0495 812096 25
152.0619 14680675 455
153.0445 293765.2 9
153.0572 4842735 150
153.0697 1856493 57
154.0651 1803716.5 55
155.0602 3121972.8 96
156.0569 85819.1 2
163.054 2558719 79
164.0493 1087052.8 33
164.0617 1620378.4 50
165.0575 1113338.9 34
165.0698 2458556.8 76
166.065 27980382 868
167.0728 24640044 764
168.0566 499418.2 15
168.0682 2900109 89
168.0805 3660117 113
169.0646 8811336 273
170.0599 1622172 50
175.0411 81347.5 2
176.0496 92575.6 2
176.0621 527053.8 16
177.0571 5842257.5 181
178.0649 4978673.5 154
179.0602 6336656 196
179.0725 3907720.8 121
180.0554 377906.4 11
180.0679 307160.6 9
180.0805 4460373 138
181.0755 159304.3 4
183.0677 336293.9 10
184.0754 951599.1 29
189.0574 131202.6 4
189.0698 559051.6 17
190.0649 3055107.8 94
191.06 789544.9 24
191.0727 2173022 67
192.068 19147760 594
193.0759 32196888 999
194.0837 19605888 608
195.0915 551369.8 17
196.0759 83384.8 2
203.0728 145876.2 4
204.0551 403449.3 12
204.0808 452836.8 14
205.0758 3034852.8 94
206.0836 916375 28
207.0915 439286.8 13
214.0645 132112.2 4
216.0682 334419 10
216.0807 391270.7 12
217.0758 712489.1 22
218.0836 3021529 93
219.0914 367700.4 11
//
