ACCESSION: MSBNK-Eawag-EQ371209
RECORD_TITLE: 8-Hydroxy 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 3712
CH$NAME: 8-Hydroxy Mirtazapine
CH$NAME: 2-Methyl-1,2,3,4,10,14b-hexahydropyrazino[2,1-a]pyrido[2,3-c][2]benzazepin-8-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3O
CH$EXACT_MASS: 281.15281
CH$SMILES: CN1CCN2C(C1)C3=CC=CC=C3CC4=CC(=CN=C42)O
CH$IUPAC: InChI=1S/C17H19N3O/c1-19-6-7-20-16(11-19)15-5-3-2-4-12(15)8-13-9-14(21)10-18-17(13)20/h2-5,9-10,16,21H,6-8,11H2,1H3
CH$LINK: CAS
102335-57-9
CH$LINK: PUBCHEM
CID:11500131
CH$LINK: INCHIKEY
DAWYIZBOUQIVNX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
9674933
CH$LINK: COMPTOX
DTXSID60467650
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 4.2 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 282.1591
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1601
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$SPLASH: splash10-00kr-5900000000-b77908edf66c90232571
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.43
51.0229 C4H3+ 1 51.0229 -0.72
52.0181 C3H2N+ 1 52.0182 -0.49
52.0308 C4H4+ 1 52.0308 0.35
53.0022 C3HO+ 1 53.0022 -0.77
53.0385 C4H5+ 1 53.0386 -0.69
53.9974 C2NO+ 1 53.9974 -0.37
54.0338 C3H4N+ 1 54.0338 -0.66
55.0178 C3H3O+ 1 55.0178 -0.93
55.0416 C3H5N+ 1 55.0417 -1.46
56.0494 C3H6N+ 1 56.0495 -0.99
57.0573 C3H7N+ 1 57.0573 0.34
58.0651 C3H8N+ 1 58.0651 -0.96
61.0072 C5H+ 1 61.0073 -1.91
62.015 C5H2+ 1 62.0151 -1.64
63.0228 C5H3+ 1 63.0229 -1.21
64.0181 C4H2N+ 1 64.0182 -1.18
64.0307 C5H4+ 1 64.0308 -1.43
65.0385 C5H5+ 1 65.0386 -1.18
66.0338 C4H4N+ 1 66.0338 -0.99
66.0463 C5H6+ 1 66.0464 -1.39
67.0177 C4H3O+ 1 67.0178 -2.11
67.0416 C4H5N+ 1 67.0417 -1.05
67.0541 C5H7+ 1 67.0542 -1.59
68.013 C3H2NO+ 1 68.0131 -1.32
70.065 C4H8N+ 1 70.0651 -1.37
72.0806 C4H10N+ 1 72.0808 -2.44
74.015 C6H2+ 1 74.0151 -1.91
75.0228 C6H3+ 1 75.0229 -1.69
76.018 C5H2N+ 1 76.0182 -1.78
76.0306 C6H4+ 1 76.0308 -1.86
77.0384 C6H5+ 1 77.0386 -2.03
78.0337 C5H4N+ 1 78.0338 -1.61
78.0463 C6H6+ 1 78.0464 -1.43
79.0178 C5H3O+ 1 79.0178 -1.15
79.0415 C5H5N+ 1 79.0417 -1.4
79.0541 C6H7+ 1 79.0542 -2.23
80.0493 C5H6N+ 1 80.0495 -1.69
81.0335 C5H5O+ 1 81.0335 0.11
81.0447 C4H5N2+ 1 81.0447 -0.18
82.0286 C4H4NO+ 1 82.0287 -1.34
83.0604 C4H7N2+ 1 83.0604 0.79
87.0228 C7H3+ 1 87.0229 -1.34
88.0306 C7H4+ 1 88.0308 -1.95
89.0385 C7H5+ 1 89.0386 -1.31
90.0337 C6H4N+ 1 90.0338 -1.17
90.0463 C7H6+ 1 90.0464 -0.8
91.0541 C7H7+ 1 91.0542 -0.95
92.0494 C6H6N+ 1 92.0495 -0.5
93.0573 C6H7N+ 1 93.0573 0.32
94.0287 C5H4NO+ 1 94.0287 -0.11
94.0411 C6H6O+ 1 94.0413 -2.41
94.0649 C6H8N+ 1 94.0651 -2.51
95.049 C6H7O+ 1 95.0491 -0.96
96.0443 C5H6NO+ 1 96.0444 -0.94
101.0385 C8H5+ 1 101.0386 -1.05
102.0463 C8H6+ 1 102.0464 -1
103.0541 C8H7+ 1 103.0542 -1.23
104.0494 C7H6N+ 1 104.0495 -0.63
104.0619 C8H8+ 1 104.0621 -1.17
105.0446 C6H5N2+ 1 105.0447 -0.9
106.0522 C6H6N2+ 1 106.0525 -3.39
108.0445 C6H6NO+ 1 108.0444 1.02
112.0392 C5H6NO2+ 1 112.0393 -1.2
113.0384 C9H5+ 1 113.0386 -1.39
114.0337 C8H4N+ 1 114.0338 -0.66
114.0463 C9H6+ 1 114.0464 -0.63
115.0541 C9H7+ 1 115.0542 -0.93
116.0494 C8H6N+ 1 116.0495 -1.08
116.0619 C9H8+ 1 116.0621 -1.31
117.0572 C8H7N+ 1 117.0573 -1.03
117.0699 C9H9+ 1 117.0699 0.37
118.0413 C8H6O+ 1 118.0413 0.29
119.0491 C8H7O+ 1 119.0491 -0.68
119.0603 C7H7N2+ 1 119.0604 -0.71
125.0384 C10H5+ 1 125.0386 -1.01
126.0463 C10H6+ 1 126.0464 -0.73
127.0541 C10H7+ 1 127.0542 -1
128.0493 C9H6N+ 1 128.0495 -1.22
128.0619 C10H8+ 1 128.0621 -1.11
129.0446 C8H5N2+ 1 129.0447 -1.2
129.0571 C9H7N+ 1 129.0573 -1.4
129.0697 C10H9+ 1 129.0699 -1.37
130.065 C9H8N+ 1 130.0651 -0.97
131.049 C9H7O+ 1 131.0491 -1.23
132.0444 C8H6NO+ 1 132.0444 0.38
132.0569 C9H8O+ 1 132.057 -0.73
134.0475 C7H6N2O+ 1 134.0475 -0.03
135.0551 C7H7N2O+ 1 135.0553 -1.55
137.0385 C11H5+ 1 137.0386 -0.92
138.0462 C11H6+ 1 138.0464 -1.17
139.0541 C11H7+ 1 139.0542 -0.91
140.0493 C10H6N+ 1 140.0495 -1.11
140.0616 C11H8+ 1 140.0621 -2.87
141.0572 C10H7N+ 1 141.0573 -0.71
141.0697 C11H9+ 1 141.0699 -1.25
142.0525 C9H6N2+ 1 142.0525 -0.42
142.065 C10H8N+ 1 142.0651 -1.1
143.0491 C10H7O+ 1 143.0491 -0.29
143.0729 C10H9N+ 1 143.073 0
144.0806 C10H10N+ 1 144.0808 -1.43
145.0646 C10H9O+ 1 145.0648 -1.04
146.0598 C9H8NO+ 1 146.06 -1.37
147.0552 C8H7N2O+ 1 147.0553 -0.68
149.038 C12H5+ 1 149.0386 -3.8
150.0463 C12H6+ 1 150.0464 -0.61
151.0415 C11H5N+ 1 151.0417 -1.26
151.054 C12H7+ 1 151.0542 -1.17
152.0495 C11H6N+ 1 152.0495 0.09
152.0619 C12H8+ 1 152.0621 -0.93
153.0572 C11H7N+ 1 153.0573 -0.92
154.065 C11H8N+ 1 154.0651 -1.08
155.0602 C10H7N2+ 1 155.0604 -1.06
156.0803 C11H10N+ 1 156.0808 -2.79
157.0521 C10H7NO+ 1 157.0522 -0.92
163.054 C13H7+ 1 163.0542 -1.27
164.0493 C12H6N+ 1 164.0495 -1.13
165.0452 C11H5N2+ 1 165.0447 3
165.057 C12H7N+ 1 165.0573 -1.64
165.0696 C13H9+ 1 165.0699 -1.92
166.065 C12H8N+ 1 166.0651 -0.94
167.0729 C12H9N+ 1 167.073 -0.36
168.0569 C12H8O+ 1 168.057 -0.63
168.0681 C11H8N2+ 1 168.0682 -0.83
169.0646 C12H9O+ 1 169.0648 -0.95
170.0598 C11H8NO+ 1 170.06 -1.18
176.0616 C14H8+ 1 176.0621 -2.4
177.0571 C13H7N+ 1 177.0573 -1.02
178.0649 C13H8N+ 1 178.0651 -1.21
179.0602 C12H7N2+ 1 179.0604 -1.09
180.0443 C12H6NO+ 1 180.0444 -0.33
180.0557 C11H6N3+ 1 180.0556 0.65
180.0675 C12H8N2+ 1 180.0682 -3.66
180.0808 C13H10N+ 1 180.0808 0.19
181.0758 C12H9N2+ 1 181.076 -1.02
182.0599 C12H8NO+ 1 182.06 -0.61
182.0839 C12H10N2+ 1 182.0838 0.22
183.0678 C12H9NO+ 1 183.0679 -0.47
184.0625 C11H8N2O+ 1 184.0631 -3.28
184.0754 C12H10NO+ 1 184.0757 -1.69
188.0495 C14H6N+ 1 188.0495 -0.14
190.0645 C14H8N+ 1 190.0651 -3.13
191.0599 C13H7N2+ 1 191.0604 -2.59
191.0727 C14H9N+ 1 191.073 -1.57
192.068 C13H8N2+ 1 192.0682 -0.78
193.0759 C13H9N2+ 1 193.076 -0.85
194.0601 C13H8NO+ 1 194.06 0.1
195.0552 C12H7N2O+ 1 195.0553 -0.66
195.0675 C13H9NO+ 1 195.0679 -1.98
196.0756 C13H10NO+ 1 196.0757 -0.61
205.076 C14H9N2+ 1 205.076 -0.02
206.0605 C14H8NO+ 1 206.06 2.13
208.063 C13H8N2O+ 1 208.0631 -0.41
209.0707 C13H9N2O+ 1 209.0709 -1.14
221.0706 C14H9N2O+ 1 221.0709 -1.53
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
50.0151 3721096 211
51.0229 4511228.5 256
52.0181 606559.6 34
52.0308 434781.6 24
53.0022 1121416.9 63
53.0385 6299212.5 357
53.9974 377023.5 21
54.0338 938906.6 53
55.0178 1088376.5 61
55.0416 56675.4 3
56.0494 2174733.8 123
57.0573 470634.6 26
58.0651 876327.9 49
61.0072 283811.2 16
62.015 1220685.9 69
63.0228 7397609.5 420
64.0181 803457.8 45
64.0307 272107 15
65.0385 7095371 402
66.0338 296163.7 16
66.0463 271362.7 15
67.0177 292862.4 16
67.0416 360623.5 20
67.0541 59238.6 3
68.013 7351100 417
70.065 311573.1 17
72.0806 548728.9 31
74.015 998849.1 56
75.0228 2543750 144
76.018 1138269 64
76.0306 1081392.5 61
77.0384 3416086 193
78.0337 1321984 75
78.0463 2499882.5 141
79.0178 348368.6 19
79.0415 610994.8 34
79.0541 233378.4 13
80.0493 2349398.5 133
81.0335 481657.6 27
81.0447 223738.7 12
82.0286 62574.1 3
83.0604 55375.3 3
86.015 284577.9688 16
87.0228 1198114.4 68
88.018 313117.125 17
88.0306 911776.3 51
89.0385 12847696 729
90.0337 526721.6 29
90.0463 1281521.1 72
91.0541 5060025.5 287
92.0494 411346.4 23
93.0573 97174.9 5
94.0287 271448.2 15
94.0411 74348.2 4
94.0649 53337 3
95.049 7273449.5 412
96.0443 537481.1 30
98.0149 229466.2813 13
99.0228 547631.125 31
101.0385 649856.2 36
102.0463 4936094.5 280
103.0415 255894.5625 14
103.0541 4435779.5 251
104.0494 560200.1 31
104.0619 104588.2 5
105.0446 5223798.5 296
106.0522 55066.1 3
108.0445 75532.4 4
112.0392 380101.2 21
113.0384 5079157 288
114.0337 897845.2 50
114.0463 1391506.1 79
115.0541 17078638 969
116.0494 1319865.2 74
116.0619 307251.4 17
117.0572 1180396.5 67
117.0699 256466.1 14
118.0413 238310.7 13
119.0491 738676.8 41
119.0603 225085.9 12
125.0384 1122622.2 63
126.0463 6286776.5 356
127.0415 481000.5625 27
127.0541 7104061.5 403
128.0493 2191027.5 124
128.0619 7732629 439
129.0446 2254826.8 128
129.0571 961282.9 54
129.0697 230833.3 13
130.065 2066232 117
131.049 89570.7 5
132.0444 88344.9 5
132.0569 515892.8 29
134.0475 83516.6 4
135.0551 76475.5 4
137.0385 780032.4 44
138.0462 757997.8 43
139.0541 17595138 999
140.0493 7547677.5 428
140.0616 1493903.6 84
141.0572 723199.8 41
141.0697 743130.7 42
142.0525 263718.7 14
142.065 254487 14
143.0491 240008.6 13
143.0729 106684.9 6
144.0806 104938.6 5
145.0646 4547311.5 258
146.0598 1194260.8 67
147.0552 99077.9 5
149.038 111512.9 6
150.0463 2330187.2 132
151.0415 328232.8 18
151.054 995547.7 56
152.0495 701050 39
152.0619 3950527.2 224
153.0572 3293458.5 186
154.065 7861104 446
155.0602 10538358 598
156.0803 59011.2 3
157.0521 86292.4 4
163.054 1192452.9 67
164.0493 4067514 230
165.0452 83826.1 4
165.057 700212.8 39
165.0696 331509.4 18
166.065 3151292.8 178
167.0729 1840631.8 104
168.0569 141025.5 8
168.0681 141637.6 8
169.0646 2465929.8 140
170.0598 1469197.2 83
176.0616 420493.3 23
177.0571 939052.3 53
178.0649 1082440.6 61
179.0602 2928528.5 166
180.0443 94448.9 5
180.0557 509447.2 28
180.0675 392908.1 22
180.0808 112168.7 6
181.0758 2320319.5 131
182.0599 1293597.1 73
182.0839 74575.4 4
183.0678 456246.7 25
184.0625 63225.7 3
184.0754 74670.8 4
188.0495 294291.3 16
190.0645 564649.4 32
191.0599 685851.3 38
191.0727 89592.9 5
192.068 1259987.1 71
193.0759 562272.1 31
194.0601 247646.2 14
195.0552 87373.7 4
195.0675 100250.3 5
196.0756 95380.4 5
205.076 786878.7 44
206.0605 86417.7 4
207.0551 220786.5469 12
208.063 1474778.5 83
209.0707 808422.4 45
221.0706 228218.9 12
//
