ACCESSION: MSBNK-Eawag-EQ362209
RECORD_TITLE: Mirtazapine; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-014u-3900000000-7b5b5e6493206d8c9a67
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0229 C4H3+ 1 51.0229 -0.52
52.0181 C3H2N+ 1 52.0182 -1.07
52.0307 C4H4+ 1 52.0308 -0.61
53.0022 C3HO+ 1 53.0022 -0.59
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -1.03
55.0415 C3H5N+ 1 55.0417 -2.01
56.0494 C3H6N+ 1 56.0495 -0.99
57.0572 C3H7N+ 1 57.0573 -1.06
58.0651 C3H8N+ 1 58.0651 -0.61
62.015 C5H2+ 1 62.0151 -1.31
63.0228 C5H3+ 1 63.0229 -1.37
64.0181 C4H2N+ 1 64.0182 -0.87
64.0307 C5H4+ 1 64.0308 -1.12
65.0385 C5H5+ 1 65.0386 -1.18
66.0338 C4H4N+ 1 66.0338 -0.84
66.0464 C5H6+ 1 66.0464 -0.78
67.0416 C4H5N+ 1 67.0417 -1.05
70.065 C4H8N+ 1 70.0651 -1.51
72.0807 C4H10N+ 1 72.0808 -0.91
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.82
76.0306 C6H4+ 1 76.0308 -1.6
77.0384 C6H5+ 1 77.0386 -2.03
78.0337 C5H4N+ 1 78.0338 -1.48
78.0463 C6H6+ 1 78.0464 -1.43
79.0415 C5H5N+ 1 79.0417 -1.65
79.0541 C6H7+ 1 79.0542 -1.22
80.0493 C5H6N+ 1 80.0495 -1.69
81.0334 C5H5O+ 1 81.0335 -0.76
87.0228 C7H3+ 1 87.0229 -1.11
88.0306 C7H4+ 1 88.0308 -1.15
89.0385 C7H5+ 1 89.0386 -1.31
90.0338 C6H4N+ 1 90.0338 0.16
90.0464 C7H6+ 1 90.0464 -0.46
91.0415 C6H5N+ 1 91.0417 -1.21
91.0541 C7H7+ 1 91.0542 -0.95
92.0494 C6H6N+ 1 92.0495 -1.26
93.0573 C6H7N+ 1 93.0573 0.21
95.049 C6H7O+ 1 95.0491 -0.96
96.0443 C5H6NO+ 1 96.0444 -1.25
99.0228 C8H3+ 1 99.0229 -1.68
101.0384 C8H5+ 1 101.0386 -1.55
102.0463 C8H6+ 1 102.0464 -1
103.0541 C8H7+ 1 103.0542 -1.03
104.0493 C7H6N+ 1 104.0495 -1.88
105.0446 C6H5N2+ 1 105.0447 -0.81
108.0442 C6H6NO+ 1 108.0444 -1.76
110.06 C6H8NO+ 1 110.06 -0.64
113.0384 C9H5+ 1 113.0386 -1.3
114.0337 C8H4N+ 1 114.0338 -0.93
114.0463 C9H6+ 1 114.0464 -1.07
115.0541 C9H7+ 1 115.0542 -0.93
116.0493 C8H6N+ 1 116.0495 -1.43
116.062 C9H8+ 1 116.0621 -0.45
117.0447 C7H5N2+ 1 117.0447 -0.3
117.0571 C8H7N+ 1 117.0573 -1.37
117.0698 C9H9+ 1 117.0699 -1
118.0411 C8H6O+ 1 118.0413 -1.83
118.0523 C7H6N2+ 1 118.0525 -2.2
119.0489 C8H7O+ 1 119.0491 -1.77
119.0602 C7H7N2+ 1 119.0604 -1.05
122.0604 C7H8NO+ 1 122.06 2.62
125.0385 C10H5+ 1 125.0386 -0.69
126.0463 C10H6+ 1 126.0464 -0.96
127.0415 C9H5N+ 1 127.0417 -1.42
127.0541 C10H7+ 1 127.0542 -1
128.0493 C9H6N+ 1 128.0495 -1.76
128.0618 C10H8+ 1 128.0621 -1.65
129.0446 C8H5N2+ 1 129.0447 -1.12
129.0572 C9H7N+ 1 129.0573 -0.62
130.065 C9H8N+ 1 130.0651 -0.81
131.0605 C8H7N2+ 1 131.0604 1.19
131.0728 C9H9N+ 1 131.073 -0.92
132.0569 C9H8O+ 1 132.057 -0.35
134.06 C8H8NO+ 1 134.06 -0.52
138.0463 C11H6+ 1 138.0464 -0.88
139.0541 C11H7+ 1 139.0542 -0.91
140.0493 C10H6N+ 1 140.0495 -1.11
140.0616 C11H8+ 1 140.0621 -2.94
141.0571 C10H7N+ 1 141.0573 -1.49
141.0696 C11H9+ 1 141.0699 -2.03
142.0525 C9H6N2+ 1 142.0525 -0.56
142.0649 C10H8N+ 1 142.0651 -1.66
143.049 C10H7O+ 1 143.0491 -1.13
143.0602 C9H7N2+ 1 143.0604 -0.94
143.0726 C10H9N+ 1 143.073 -2.59
144.0807 C10H10N+ 1 144.0808 -0.18
145.0648 C10H9O+ 1 145.0648 -0.22
146.0598 C9H8NO+ 1 146.06 -1.92
149.0383 C12H5+ 1 149.0386 -1.65
150.0463 C12H6+ 1 150.0464 -0.88
151.054 C12H7+ 1 151.0542 -1.17
152.0497 C11H6N+ 1 152.0495 1.15
152.0619 C12H8+ 1 152.0621 -0.93
153.0446 C10H5N2+ 1 153.0447 -1.01
153.0572 C11H7N+ 1 153.0573 -0.85
153.0697 C12H9+ 1 153.0699 -1.15
154.0651 C11H8N+ 1 154.0651 -0.43
155.0602 C10H7N2+ 1 155.0604 -1.13
156.057 C11H8O+ 1 156.057 0.41
163.0541 C13H7+ 1 163.0542 -1.02
164.0493 C12H6N+ 1 164.0495 -1.13
165.0572 C12H7N+ 1 165.0573 -0.43
165.0695 C13H9+ 1 165.0699 -2.22
166.065 C12H8N+ 1 166.0651 -0.76
167.0728 C12H9N+ 1 167.073 -0.96
168.0567 C12H8O+ 1 168.057 -1.64
168.0681 C11H8N2+ 1 168.0682 -0.83
168.0802 C12H10N+ 1 168.0808 -3.48
169.0646 C12H9O+ 1 169.0648 -0.95
170.0598 C11H8NO+ 1 170.06 -1.59
175.0413 C13H5N+ 1 175.0417 -2.12
176.049 C13H6N+ 1 176.0495 -2.42
176.0619 C14H8+ 1 176.0621 -0.98
177.0571 C13H7N+ 1 177.0573 -1.02
178.0649 C13H8N+ 1 178.0651 -1.16
179.0602 C12H7N2+ 1 179.0604 -0.75
179.0723 C13H9N+ 1 179.073 -3.41
180.0554 C11H6N3+ 1 180.0556 -1.13
180.0804 C13H10N+ 1 180.0808 -2.31
183.0678 C12H9NO+ 1 183.0679 -0.3
184.0753 C12H10NO+ 1 184.0757 -1.85
189.0573 C14H7N+ 1 189.0573 0.05
189.0696 C15H9+ 1 189.0699 -1.57
190.0649 C14H8N+ 1 190.0651 -1.13
191.0602 C13H7N2+ 1 191.0604 -0.97
191.0727 C14H9N+ 1 191.073 -1.16
192.068 C13H8N2+ 1 192.0682 -1.25
193.0759 C13H9N2+ 1 193.076 -0.85
194.0837 C13H10N2+ 1 194.0838 -0.72
203.0723 C15H9N+ 1 203.073 -3.3
204.0555 C13H6N3+ 1 204.0556 -0.75
204.0812 C15H10N+ 1 204.0808 1.83
205.0759 C14H9N2+ 1 205.076 -0.46
206.084 C14H10N2+ 1 206.0838 0.92
214.0648 C16H8N+ 1 214.0651 -1.61
216.0677 C15H8N2+ 1 216.0682 -2.41
217.0759 C15H9N2+ 1 217.076 -0.71
218.0837 C15H10N2+ 1 218.0838 -0.64
PK$NUM_PEAK: 150
PK$PEAK: m/z int. rel.int.
50.0151 2747753 79
51.0229 4517375.5 130
52.0181 646913.9 18
52.0307 668931.3 19
53.0022 1570420.9 45
53.0385 2526247.8 72
54.0338 333471.7 9
55.0415 97520.9 2
56.0494 2232840.8 64
57.0572 372577.1 10
58.0651 987669.5 28
62.015 998900.8 28
63.0228 8573154 246
64.0181 1019393.7 29
64.0307 1283134.5 36
65.0385 19940558 573
66.0338 625328 17
66.0464 670909.2 19
67.0416 1348080.9 38
70.065 458267.2 13
72.0807 812506.1 23
74.015 993467.6 28
75.0228 3221166 92
76.0181 363206.6563 10
76.0306 1475188.1 42
77.0384 3482077 100
78.0337 2889700.8 83
78.0463 2217104 63
79.0415 722114.8 20
79.0541 471476.4 13
80.0493 909039.8 26
81.0334 124797.1 3
87.0228 955190.9 27
88.0306 932603.9 26
89.0385 12736809 366
90.0338 860390.1 24
90.0464 2017153.5 58
91.0415 1373522.4 39
91.0541 5178532.5 149
92.0494 1411855 40
93.0573 497254.4 14
95.049 6145758 176
96.0443 1715568.9 49
98.015 493601.5625 14
99.0228 1403364 40
101.0384 419122.3 12
102.0463 3917835 112
103.0415 363718.0625 10
103.0541 3431609.5 98
104.0493 1031539.3 29
105.0446 4251456 122
108.0442 87885.6 2
110.06 663331.2 19
113.0384 3471588.2 99
114.0337 582932.7 16
114.0463 1649017.4 47
115.0541 17568948 505
116.0493 1679657.4 48
116.062 399587 11
117.0447 299008.9 8
117.0571 1441966.6 41
117.0698 92520.7 2
118.0411 355220.7 10
118.0523 551013 15
119.0489 420420.6 12
119.0602 277264.1 7
122.0604 89224.5 2
125.0385 2195810.2 63
126.0463 6099242.5 175
127.0415 1225015.6 35
127.0541 2003740 57
128.0493 1135296.4 32
128.0618 2439173.2 70
129.0446 1711667.8 49
129.0572 658536.4 18
130.065 3012934.5 86
131.0605 693105.9 19
131.0728 103702 2
132.0569 721155.9 20
134.06 147135.3 4
137.0387 616982.375 17
138.0463 1163016.6 33
139.0541 34706488 999
140.0493 13025339 374
140.0616 2990075 86
141.0571 1245764.4 35
141.0696 808573.6 23
142.0525 118840.5 3
142.0649 301398.1 8
143.049 169457.6 4
143.0602 80394.3 2
143.0726 269387.1 7
144.0807 135935.1 3
145.0648 830813.6 23
146.0598 600326.6 17
149.0383 606841.2 17
150.0463 10187081 293
151.0417 730106.125 21
151.054 2247780.5 64
152.0497 910102 26
152.0619 14155531 407
153.0446 494255.2 14
153.0572 2277610.5 65
153.0697 717080.7 20
154.0651 598055.1 17
155.0602 2499036.8 71
156.057 122785.8 3
163.0541 4610155 132
164.0493 4689231 134
164.0612 990390.875 28
165.0572 2429413.8 69
165.0695 1056649.6 30
166.065 19620194 564
167.0605 385142.9375 11
167.0728 6470628 186
168.0567 418816.1 12
168.0681 1309435.6 37
168.0802 704245.5 20
169.0646 6322002 181
170.0598 1406223.1 40
175.0413 126879.3 3
176.049 104789.3 3
176.0619 462201.9 13
177.0571 2834171.5 81
178.0649 1994406.8 57
179.0602 4407808 126
179.0723 849711.8 24
180.0554 313964.4 9
180.0804 1095271.5 31
183.0678 662361.4 19
184.0753 503720.1 14
188.0493 386072.625 11
189.0573 171712.6 4
189.0696 301734 8
190.0649 2863613.8 82
191.0602 2163671 62
191.0727 1045475.8 30
192.068 16261998 468
193.0759 6740345.5 194
194.0599 408356.8438 11
194.0837 1208420.1 34
203.0723 109502.1 3
204.0555 330285.5 9
204.0812 103411.1 2
205.0759 1479854.1 42
206.084 96279.5 2
214.0648 179405.3 5
216.0677 324262.9 9
217.0759 476207.8 13
218.0837 530216 15
//
