ACCESSION: MSBNK-Eawag-EQ362207
RECORD_TITLE: Mirtazapine; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00kf-2900000000-0a101b135d8e91d9b9a2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.03
51.0229 C4H3+ 1 51.0229 -0.32
53.0022 C3HO+ 1 53.0022 0.17
53.0385 C4H5+ 1 53.0386 -1.07
54.0337 C3H4N+ 1 54.0338 -1.4
56.0494 C3H6N+ 1 56.0495 -1.35
57.0572 C3H7N+ 1 57.0573 -1.76
58.0651 C3H8N+ 1 58.0651 -1.13
62.0149 C5H2+ 1 62.0151 -3.41
63.0228 C5H3+ 1 63.0229 -2.17
64.0181 C4H2N+ 1 64.0182 -1.65
64.0306 C5H4+ 1 64.0308 -2.99
65.0385 C5H5+ 1 65.0386 -1.33
66.0338 C4H4N+ 1 66.0338 -0.69
66.0464 C5H6+ 1 66.0464 -0.02
67.0415 C4H5N+ 1 67.0417 -2.1
70.065 C4H8N+ 1 70.0651 -1.51
72.0807 C4H10N+ 1 72.0808 -1.61
75.0228 C6H3+ 1 75.0229 -1.55
77.0384 C6H5+ 1 77.0386 -2.03
78.0337 C5H4N+ 1 78.0338 -1.74
78.0463 C6H6+ 1 78.0464 -1.56
79.0415 C5H5N+ 1 79.0417 -1.4
79.0541 C6H7+ 1 79.0542 -1.73
80.0493 C5H6N+ 1 80.0495 -1.82
81.0335 C5H5O+ 1 81.0335 -0.51
85.0761 C4H9N2+ 1 85.076 0.88
89.0385 C7H5+ 1 89.0386 -1.31
90.0338 C6H4N+ 1 90.0338 -0.62
90.0463 C7H6+ 1 90.0464 -1.46
91.0415 C6H5N+ 1 91.0417 -1.32
91.0541 C7H7+ 1 91.0542 -1.06
92.0494 C6H6N+ 1 92.0495 -1.26
93.0572 C6H7N+ 1 93.0573 -1.3
95.049 C6H7O+ 1 95.0491 -0.96
95.0602 C5H7N2+ 1 95.0604 -1.52
96.0443 C5H6NO+ 1 96.0444 -1.25
102.0464 C8H6+ 1 102.0464 -0.41
103.0541 C8H7+ 1 103.0542 -1.33
104.0493 C7H6N+ 1 104.0495 -1.4
104.0619 C8H8+ 1 104.0621 -1.46
105.0447 C6H5N2+ 1 105.0447 -0.61
105.0698 C8H9+ 1 105.0699 -0.44
106.065 C7H8N+ 1 106.0651 -0.71
107.0603 C6H7N2+ 1 107.0604 -0.42
108.0443 C6H6NO+ 1 108.0444 -1.21
110.0599 C6H8NO+ 1 110.06 -1.09
115.0541 C9H7+ 1 115.0542 -1.1
116.0493 C8H6N+ 1 116.0495 -1.17
116.0619 C9H8+ 1 116.0621 -1.22
117.0446 C7H5N2+ 1 117.0447 -1.32
117.0571 C8H7N+ 1 117.0573 -1.54
117.0696 C9H9+ 1 117.0699 -2.19
118.0524 C7H6N2+ 1 118.0525 -1.61
118.0649 C8H8N+ 1 118.0651 -2.08
119.0602 C7H7N2+ 1 119.0604 -1.21
125.0383 C10H5+ 1 125.0386 -2.37
126.0463 C10H6+ 1 126.0464 -0.89
127.054 C10H7+ 1 127.0542 -1.78
128.0493 C9H6N+ 1 128.0495 -1.68
128.0619 C10H8+ 1 128.0621 -1.34
129.0445 C8H5N2+ 1 129.0447 -1.43
129.0572 C9H7N+ 1 129.0573 -0.62
129.0699 C10H9+ 1 129.0699 -0.21
130.065 C9H8N+ 1 130.0651 -0.74
131.0602 C8H7N2+ 1 131.0604 -1.1
131.0728 C9H9N+ 1 131.073 -1.15
132.068 C8H8N2+ 1 132.0682 -1.28
132.0806 C9H10N+ 1 132.0808 -1.1
133.0759 C8H9N2+ 1 133.076 -0.79
134.06 C8H8NO+ 1 134.06 -0.52
135.0551 C7H7N2O+ 1 135.0553 -1.48
139.054 C11H7+ 1 139.0542 -1.27
140.0494 C10H6N+ 1 140.0495 -0.75
140.0618 C11H8+ 1 140.0621 -1.65
141.0572 C10H7N+ 1 141.0573 -0.5
141.0697 C11H9+ 1 141.0699 -1.25
142.065 C10H8N+ 1 142.0651 -0.81
143.0603 C9H7N2+ 1 143.0604 -0.73
143.0728 C10H9N+ 1 143.073 -0.98
144.0807 C10H10N+ 1 144.0808 -0.8
145.0647 C10H9O+ 1 145.0648 -0.91
146.0599 C9H8NO+ 1 146.06 -1.17
150.0462 C12H6+ 1 150.0464 -1.01
151.054 C12H7+ 1 151.0542 -1.17
152.0619 C12H8+ 1 152.0621 -1
153.0571 C11H7N+ 1 153.0573 -1.11
153.0697 C12H9+ 1 153.0699 -0.96
154.065 C11H8N+ 1 154.0651 -0.82
154.0775 C12H10+ 1 154.0777 -1.44
155.0602 C10H7N2+ 1 155.0604 -1.13
155.073 C11H9N+ 1 155.073 0.06
156.0808 C11H10N+ 1 156.0808 -0.04
163.0542 C13H7+ 1 163.0542 0.02
164.0491 C12H6N+ 1 164.0495 -2.23
164.0618 C13H8+ 1 164.0621 -1.41
165.0569 C12H7N+ 1 165.0573 -2.67
165.0698 C13H9+ 1 165.0699 -0.53
166.065 C12H8N+ 1 166.0651 -0.76
167.0728 C12H9N+ 1 167.073 -0.9
168.0685 C11H8N2+ 1 168.0682 1.73
168.0806 C12H10N+ 1 168.0808 -1.22
169.0646 C12H9O+ 1 169.0648 -1.07
170.0596 C11H8NO+ 1 170.06 -2.77
176.0619 C14H8+ 1 176.0621 -1.09
177.0571 C13H7N+ 1 177.0573 -1.19
178.065 C13H8N+ 1 178.0651 -0.87
179.0604 C12H7N2+ 1 179.0604 0.2
179.0727 C13H9N+ 1 179.073 -1.68
180.0688 C12H8N2+ 1 180.0682 3.28
180.0805 C13H10N+ 1 180.0808 -1.31
181.0757 C12H9N2+ 1 181.076 -1.85
181.0887 C13H11N+ 1 181.0886 0.49
182.0964 C13H12N+ 1 182.0964 -0.25
184.0755 C12H10NO+ 1 184.0757 -1.03
189.0695 C15H9+ 1 189.0699 -2.15
190.0648 C14H8N+ 1 190.0651 -1.82
191.0601 C13H7N2+ 1 191.0604 -1.23
191.0727 C14H9N+ 1 191.073 -1.42
192.0679 C13H8N2+ 1 192.0682 -1.35
192.0804 C14H10N+ 1 192.0808 -1.75
193.0759 C13H9N2+ 1 193.076 -0.59
194.0837 C13H10N2+ 1 194.0838 -0.82
195.0915 C13H11N2+ 1 195.0917 -0.95
196.0754 C13H10NO+ 1 196.0757 -1.48
203.0725 C15H9N+ 1 203.073 -2.47
204.0552 C13H6N3+ 1 204.0556 -2.12
204.0803 C15H10N+ 1 204.0808 -2.28
205.0759 C14H9N2+ 1 205.076 -0.75
206.0706 C13H8N3+ 1 206.0713 -3.08
206.0837 C14H10N2+ 1 206.0838 -0.78
207.0914 C14H11N2+ 1 207.0917 -1.42
208.0993 C14H12N2+ 1 208.0995 -0.72
209.1074 C14H13N2+ 1 209.1073 0.41
216.0803 C16H10N+ 1 216.0808 -2.11
217.0883 C16H11N+ 1 217.0886 -1.25
218.0836 C15H10N2+ 1 218.0838 -1.19
219.0915 C15H11N2+ 1 219.0917 -0.71
221.1065 C15H13N2+ 1 221.1073 -3.82
231.0921 C16H11N2+ 1 231.0917 1.88
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
50.0151 440124.2 4
51.0229 467263.2 4
53.0022 187407.7 1
53.0385 831228.7 8
54.0337 113531.7 1
56.0494 2597133.2 26
57.0572 1168666.5 11
58.0651 4278805 43
62.0149 100564.5 1
63.0228 1652649.8 16
64.0181 136612.4 1
64.0306 141768.3 1
65.0385 26549740 269
66.0338 507277.4 5
66.0464 103060.7 1
67.0415 583862.4 5
70.065 3308603.8 33
72.0807 15252332 154
75.0228 115972 1
77.0384 1079598.1 10
78.0337 3072332.2 31
78.0463 428605.3 4
79.0415 1005451.9 10
79.0541 1038954.7 10
80.0493 2737589 27
81.0335 98997.9 1
85.0761 120207.8 1
89.0385 3922355.5 39
90.0338 3089580 31
90.0463 728871.9 7
91.0415 1324485.2 13
91.0541 7139375 72
92.0494 7220686.5 73
93.0572 1273133.4 12
95.049 1567242 15
95.0602 166260.6 1
96.0443 3900985.2 39
102.0464 177262.4 1
103.0541 3911755.5 39
104.0493 1213760.4 12
104.0619 470798.1 4
105.0447 1370706.4 13
105.0698 1445386.4 14
106.065 431960.8 4
107.0603 469806.6 4
108.0443 632893.6 6
110.0599 8956750 90
115.0541 15518781 157
116.0493 5127903.5 52
116.0619 729907.2 7
117.0446 3882651.5 39
117.0571 3059876.5 31
117.0696 717077.6 7
118.0524 1592046.8 16
118.0649 419913.1 4
119.0602 982535.2 9
125.0383 136808.1 1
126.0463 541221 5
127.054 1405123.8 14
128.0493 1494575.2 15
128.0619 3202325.5 32
129.0445 580505.2 5
129.0572 823971.6 8
129.0699 521997.7 5
130.065 7795303.5 79
131.0602 2519421.8 25
131.0728 1423007.2 14
132.068 510546.4 5
132.0806 313680.1 3
133.0759 528346.9 5
134.06 553969.2 5
135.0551 2136122.5 21
139.054 3183370.5 32
140.0494 2038036.4 20
140.0618 2910893.2 29
141.0572 347626.7 3
141.0697 6701989 68
142.065 573332.5 5
143.0603 161757.2 1
143.0728 1131677.2 11
144.0807 2509279 25
145.0647 1070244.6 10
146.0599 867319.6 8
150.0462 1108382.2 11
151.054 4101941.8 41
152.0619 8991888 91
153.0571 4419306.5 44
153.0697 2584897.8 26
154.065 2478478.2 25
154.0775 128525.6 1
155.0602 2973841.5 30
155.073 160186.2 1
156.0808 148099.3 1
163.0542 430372.3 4
164.0491 123571.3 1
164.0618 876973.8 8
165.0569 295496.8 2
165.0698 3964689 40
166.065 11536563 117
167.0728 42235656 428
168.0685 3497637 35
168.0806 11156304 113
169.0646 9482812 96
170.0596 890303.8 9
176.0619 187789.9 1
177.0571 4436449 45
178.065 8469506 85
179.0604 6632579 67
179.0727 11336355 115
180.0688 1230348.9 12
180.0805 9292527 94
181.0757 1045435.4 10
181.0887 485576 4
182.0964 135916.9 1
184.0755 313947.7 3
189.0695 364942.9 3
190.0648 1305368.6 13
191.0601 171714.8 1
191.0727 2281084.5 23
192.0679 4992297.5 50
192.0804 891196.3 9
193.0759 37914824 384
194.0837 98450256 999
195.0915 15427880 156
196.0754 742292.4 7
203.0725 161482.6 1
204.0552 121610.8 1
204.0803 728285.3 7
205.0759 2861665 29
206.0706 137465.5 1
206.0837 1710989.9 17
207.0914 2287408.8 23
208.0993 344204.8 3
209.1074 124786.4 1
216.0803 951876 9
217.0883 176873.8 1
218.0836 4243280.5 43
219.0915 2902810 29
221.1065 137919.3 1
231.0921 119361.8 1
//
