ACCESSION: MSBNK-Eawag-EQ371208
RECORD_TITLE: 8-Hydroxy 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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 4.2 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$SPLASH: splash10-0gbi-3900000000-8d13f9f172354d27c294
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.015 C4H2+ 1 50.0151 -1.43
51.0229 C4H3+ 1 51.0229 -0.91
52.0181 C3H2N+ 1 52.0182 -0.68
52.0307 C4H4+ 1 52.0308 -0.8
53.0022 C3HO+ 1 53.0022 -0.77
53.0386 C4H5+ 1 53.0386 -0.5
53.9974 C2NO+ 1 53.9974 0
54.0338 C3H4N+ 1 54.0338 -0.66
55.0178 C3H3O+ 1 55.0178 -1.11
55.0416 C3H5N+ 1 55.0417 -0.37
56.0494 C3H6N+ 1 56.0495 -0.81
57.0572 C3H7N+ 1 57.0573 -1.06
58.0651 C3H8N+ 1 58.0651 -1.13
61.0072 C5H+ 1 61.0073 -0.93
62.015 C5H2+ 1 62.0151 -1.96
63.0228 C5H3+ 1 63.0229 -1.37
64.0181 C4H2N+ 1 64.0182 -1.18
65.0385 C5H5+ 1 65.0386 -1.02
66.0338 C4H4N+ 1 66.0338 -0.54
66.0464 C5H6+ 1 66.0464 -0.78
67.0177 C4H3O+ 1 67.0178 -2.26
67.0416 C4H5N+ 1 67.0417 -0.75
67.0542 C5H7+ 1 67.0542 -1.14
68.013 C3H2NO+ 1 68.0131 -1.18
70.065 C4H8N+ 1 70.0651 -1.65
72.0807 C4H10N+ 1 72.0808 -1.61
74.0148 C6H2+ 1 74.0151 -4.34
75.0227 C6H3+ 1 75.0229 -2.62
76.018 C5H2N+ 1 76.0182 -1.91
76.0306 C6H4+ 1 76.0308 -2.65
77.0384 C6H5+ 1 77.0386 -2.16
78.0337 C5H4N+ 1 78.0338 -1.48
78.0463 C6H6+ 1 78.0464 -1.43
79.0177 C5H3O+ 1 79.0178 -1.41
79.0415 C5H5N+ 1 79.0417 -1.65
79.0541 C6H7+ 1 79.0542 -2.23
80.0493 C5H6N+ 1 80.0495 -1.69
81.0333 C5H5O+ 1 81.0335 -2.48
81.0446 C4H5N2+ 1 81.0447 -1.41
82.0286 C4H4NO+ 1 82.0287 -1.59
82.0524 C4H6N2+ 1 82.0525 -1.46
83.0603 C4H7N2+ 1 83.0604 -1.14
85.0759 C4H9N2+ 1 85.076 -1.35
87.0228 C7H3+ 1 87.0229 -1.68
88.0306 C7H4+ 1 88.0308 -2.06
89.0385 C7H5+ 1 89.0386 -1.2
90.0338 C6H4N+ 1 90.0338 -0.62
90.0463 C7H6+ 1 90.0464 -0.8
91.0541 C7H7+ 1 91.0542 -1.06
92.0493 C6H6N+ 1 92.0495 -1.8
93.0083 C4HN2O+ 1 93.0083 -0.1
93.0573 C6H7N+ 1 93.0573 -0.44
94.0287 C5H4NO+ 1 94.0287 -0.43
94.0409 C6H6O+ 1 94.0413 -4.11
94.0651 C6H8N+ 1 94.0651 -0.49
95.049 C6H7O+ 1 95.0491 -0.96
96.0443 C5H6NO+ 1 96.0444 -0.73
101.0384 C8H5+ 1 101.0386 -1.65
102.0463 C8H6+ 1 102.0464 -0.9
103.0541 C8H7+ 1 103.0542 -1.13
104.0494 C7H6N+ 1 104.0495 -1.21
104.0619 C8H8+ 1 104.0621 -1.07
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0698 C8H9+ 1 105.0699 -0.63
106.0287 C6H4NO+ 1 106.0287 -0.76
106.0524 C6H6N2+ 1 106.0525 -1.69
107.0365 C6H5NO+ 1 107.0366 -0.8
108.0442 C6H6NO+ 1 108.0444 -1.95
109.0519 C6H7NO+ 1 109.0522 -2.52
110.0236 C5H4NO2+ 1 110.0237 -0.41
110.0599 C6H8NO+ 1 110.06 -1.55
112.0391 C5H6NO2+ 1 112.0393 -1.92
113.0384 C9H5+ 1 113.0386 -1.3
114.0338 C8H4N+ 1 114.0338 -0.4
114.0463 C9H6+ 1 114.0464 -0.63
115.0541 C9H7+ 1 115.0542 -0.93
116.0494 C8H6N+ 1 116.0495 -1.08
116.0618 C9H8+ 1 116.0621 -1.91
117.0572 C8H7N+ 1 117.0573 -1.12
117.0697 C9H9+ 1 117.0699 -1.25
118.0412 C8H6O+ 1 118.0413 -1.24
118.065 C8H8N+ 1 118.0651 -1.4
119.0493 C8H7O+ 1 119.0491 0.91
119.0602 C7H7N2+ 1 119.0604 -1.13
120.0444 C7H6NO+ 1 120.0444 -0.17
121.0398 C6H5N2O+ 1 121.0396 1.66
125.0386 C10H5+ 1 125.0386 -0.13
126.0463 C10H6+ 1 126.0464 -0.96
127.0541 C10H7+ 1 127.0542 -1
128.0494 C9H6N+ 1 128.0495 -0.59
128.0619 C10H8+ 1 128.0621 -1.11
129.0446 C8H5N2+ 1 129.0447 -1.2
129.0572 C9H7N+ 1 129.0573 -1.01
129.0698 C10H9+ 1 129.0699 -0.83
130.065 C9H8N+ 1 130.0651 -0.74
131.0493 C9H7O+ 1 131.0491 1.36
131.0604 C8H7N2+ 1 131.0604 0.35
131.0728 C9H9N+ 1 131.073 -1.53
132.0443 C8H6NO+ 1 132.0444 -0.61
132.057 C9H8O+ 1 132.057 -0.12
132.0805 C9H10N+ 1 132.0808 -2.47
133.0521 C8H7NO+ 1 133.0522 -0.87
134.0472 C7H6N2O+ 1 134.0475 -1.97
134.0598 C8H8NO+ 1 134.06 -1.64
135.055 C7H7N2O+ 1 135.0553 -1.77
137.0385 C11H5+ 1 137.0386 -0.92
138.0462 C11H6+ 1 138.0464 -1.53
139.0541 C11H7+ 1 139.0542 -0.91
140.0493 C10H6N+ 1 140.0495 -1.11
140.0617 C11H8+ 1 140.0621 -2.23
141.0571 C10H7N+ 1 141.0573 -1.14
141.0697 C11H9+ 1 141.0699 -1.47
142.0524 C9H6N2+ 1 142.0525 -1.19
142.0649 C10H8N+ 1 142.0651 -1.52
143.0489 C10H7O+ 1 143.0491 -1.48
143.0731 C10H9N+ 1 143.073 0.76
144.0443 C9H6NO+ 1 144.0444 -0.42
144.0806 C10H10N+ 1 144.0808 -1.36
145.0647 C10H9O+ 1 145.0648 -0.7
146.0599 C9H8NO+ 1 146.06 -1.17
147.055 C8H7N2O+ 1 147.0553 -1.76
149.0386 C12H5+ 1 149.0386 0.49
150.0463 C12H6+ 1 150.0464 -0.68
151.0415 C11H5N+ 1 151.0417 -1.06
151.0543 C12H7+ 1 151.0542 0.55
152.0493 C11H6N+ 1 152.0495 -1.48
152.0619 C12H8+ 1 152.0621 -0.93
153.0572 C11H7N+ 1 153.0573 -0.85
153.0696 C12H9+ 1 153.0699 -1.55
154.065 C11H8N+ 1 154.0651 -0.88
155.0602 C10H7N2+ 1 155.0604 -0.93
155.0727 C11H9N+ 1 155.073 -1.55
156.0805 C11H10N+ 1 156.0808 -1.77
157.0519 C10H7NO+ 1 157.0522 -2.07
163.0541 C13H7+ 1 163.0542 -0.53
164.0493 C12H6N+ 1 164.0495 -1.13
165.0451 C11H5N2+ 1 165.0447 2.52
165.0573 C12H7N+ 1 165.0573 -0.06
165.0694 C13H9+ 1 165.0699 -2.65
166.065 C12H8N+ 1 166.0651 -0.64
167.0728 C12H9N+ 1 167.073 -0.78
168.0571 C12H8O+ 1 168.057 0.74
168.0682 C11H8N2+ 1 168.0682 -0.3
168.0805 C12H10N+ 1 168.0808 -1.76
169.0646 C12H9O+ 1 169.0648 -1.13
169.076 C11H9N2+ 1 169.076 -0.15
170.0598 C11H8NO+ 1 170.06 -1.41
171.0551 C10H7N2O+ 1 171.0553 -1.16
176.0622 C14H8+ 1 176.0621 0.84
177.0571 C13H7N+ 1 177.0573 -1.08
177.0696 C14H9+ 1 177.0699 -1.79
178.0649 C13H8N+ 1 178.0651 -1.32
178.0772 C14H10+ 1 178.0777 -2.59
179.0602 C12H7N2+ 1 179.0604 -0.92
180.0441 C12H6NO+ 1 180.0444 -1.5
180.0555 C11H6N3+ 1 180.0556 -0.8
180.068 C12H8N2+ 1 180.0682 -0.89
180.0805 C13H10N+ 1 180.0808 -1.48
181.0758 C12H9N2+ 1 181.076 -1.19
182.0599 C12H8NO+ 1 182.06 -0.94
182.0837 C12H10N2+ 1 182.0838 -0.88
183.0676 C12H9NO+ 1 183.0679 -1.18
184.063 C11H8N2O+ 1 184.0631 -0.46
184.0754 C12H10NO+ 1 184.0757 -1.47
188.0493 C14H6N+ 1 188.0495 -0.72
189.0572 C14H7N+ 1 189.0573 -0.74
190.0649 C14H8N+ 1 190.0651 -1.19
191.0602 C13H7N2+ 1 191.0604 -0.76
191.0728 C14H9N+ 1 191.073 -0.58
192.0679 C13H8N2+ 1 192.0682 -1.4
193.0759 C13H9N2+ 1 193.076 -0.9
194.0599 C13H8NO+ 1 194.06 -0.83
194.0836 C13H10N2+ 1 194.0838 -1.49
195.0552 C12H7N2O+ 1 195.0553 -0.25
195.0677 C13H9NO+ 1 195.0679 -0.59
195.0914 C13H11N2+ 1 195.0917 -1.31
196.063 C12H8N2O+ 1 196.0631 -0.79
196.0755 C13H10NO+ 1 196.0757 -1.02
197.071 C12H9N2O+ 1 197.0709 0.51
204.0808 C15H10N+ 1 204.0808 0.17
205.0759 C14H9N2+ 1 205.076 -0.51
206.0598 C14H8NO+ 1 206.06 -1.21
206.0838 C14H10N2+ 1 206.0838 -0.14
207.0679 C14H9NO+ 1 207.0679 0.36
207.0916 C14H11N2+ 1 207.0917 -0.26
208.0629 C13H8N2O+ 1 208.0631 -0.84
209.0708 C13H9N2O+ 1 209.0709 -0.71
210.0786 C13H10N2O+ 1 210.0788 -0.69
218.084 C15H10N2+ 1 218.0838 0.51
221.0707 C14H9N2O+ 1 221.0709 -0.9
222.0783 C14H10N2O+ 1 222.0788 -2.09
223.0865 C14H11N2O+ 1 223.0866 -0.49
233.0706 C15H9N2O+ 1 233.0709 -1.58
234.0785 C15H10N2O+ 1 234.0788 -1.09
235.0867 C15H11N2O+ 1 235.0866 0.68
PK$NUM_PEAK: 196
PK$PEAK: m/z int. rel.int.
50.015 1543015.1 64
51.0229 2171899.5 91
52.0181 324116.4 13
52.0307 375411.4 15
53.0022 875097.4 36
53.0386 8537043 358
53.9974 81752.1 3
54.0338 872964.4 36
55.0178 1752975 73
55.0416 94257.9 3
56.0494 2441811.5 102
57.0572 779843.4 32
58.0651 2945776.2 123
61.0072 58565.9 2
62.015 419215.9 17
63.0228 3392097.8 142
64.0181 607029.2 25
65.0385 5440491.5 228
66.0338 436881.4 18
66.0464 260128.8 10
67.0177 371441.5 15
67.0416 663739.1 27
67.0542 284861.6 11
68.013 11467346 481
70.065 940579.4 39
72.0807 2674533.5 112
74.0148 121707.1 5
75.0227 758880.5 31
76.018 787550.4 33
76.0306 255233 10
77.0384 2149357.8 90
78.0337 3113112.8 130
78.0463 1426094.9 59
79.0177 862224 36
79.0415 1112696.9 46
79.0541 576412.1 24
80.0493 5127901 215
81.0333 479711.3 20
81.0446 390036.6 16
82.0286 107428.1 4
82.0524 373209.2 15
83.0603 141853.5 5
85.0759 101419.2 4
87.0228 301862.1 12
88.0306 238886.2 10
89.0385 9047640 380
90.0338 465415.8 19
90.0463 2070632 86
91.0541 7403156.5 310
92.0493 492233.5 20
93.0083 93934.2 3
93.0573 262791.2 11
94.0287 411068.7 17
94.0409 83281.1 3
94.0651 340226 14
95.049 3883023.8 163
96.0443 1207846.5 50
101.0384 287267.9 12
102.0463 2239304 94
103.0541 4513726.5 189
104.0494 691426.9 29
104.0619 293738.6 12
105.0446 3621866.8 152
105.0698 315317.1 13
106.0287 114205.5 4
106.0524 328141.8 13
107.0365 77588.2 3
108.0442 241911.3 10
109.0519 66570.4 2
110.0236 62979.1 2
110.0599 83493.5 3
112.0391 713835.6 29
113.0384 2025021.9 85
114.0338 306421.2 12
114.0463 1283654.1 53
115.0541 23781892 999
116.0494 3112347.2 130
116.0618 654360.9 27
117.0572 2353710.8 98
117.0697 518900.2 21
118.0412 125431.5 5
118.065 135047.4 5
119.0493 237874.7 9
119.0602 661789.4 27
120.0444 121573.9 5
121.0398 64202.3 2
125.0386 382848.1 16
126.0463 2378066.2 99
127.0541 5720924 240
128.0494 2043724.5 85
128.0619 11648151 489
129.0446 1176565 49
129.0572 1815454 76
129.0698 1506139 63
130.065 5623999 236
131.0493 60998.6 2
131.0604 150201.4 6
131.0728 324193.9 13
132.0443 77608.1 3
132.057 590032.6 24
132.0805 239107.2 10
133.0521 85283.4 3
134.0472 614101.1 25
134.0598 268911.1 11
135.055 314266 13
137.0385 237342.3 9
138.0462 714105.5 29
139.0541 20436316 858
140.0493 10191477 428
140.0617 3247363.8 136
141.0571 1870228.1 78
141.0697 2569594 107
142.0524 389438.8 16
142.0649 499866.5 20
143.0489 106491.2 4
143.0731 619630.9 26
144.0443 94993.8 3
144.0806 672472.8 28
145.0647 4916263.5 206
146.0599 1447450.8 60
147.055 915476 38
149.0386 88627.1 3
150.0463 923140.8 38
151.0415 73497.9 3
151.0543 945390.1 39
152.0493 569392.2 23
152.0619 5941474.5 249
153.0572 3175048.8 133
153.0696 919664.1 38
154.065 19914254 836
155.0602 11597171 487
155.0727 960662.8 40
156.0571 247549.3438 10
156.0805 518985.7 21
157.0519 81522.8 3
163.0541 667828.9 28
164.0493 2784852.2 116
165.0451 89337.3 3
165.0573 1398182.9 58
165.0694 660155.7 27
166.065 6968932.5 292
167.0728 6660453 279
168.0571 124635.6 5
168.0682 1554096.6 65
168.0805 872199.6 36
169.0646 2172081 91
169.076 395862.5 16
170.0598 1067560 44
171.0551 64100.8 2
176.0622 548476.5 23
177.0571 836591.1 35
177.0696 69290.2 2
178.0649 1864962.4 78
178.0772 96584.5 4
179.0602 2983242.8 125
180.0441 138541.6 5
180.0555 337843.6 14
180.068 836279.9 35
180.0805 1039683.6 43
181.0758 11973895 502
182.0599 4690002.5 197
182.0837 772308.8 32
183.0676 1514104.4 63
184.063 908039.1 38
184.0754 1054113.2 44
188.0493 139153.8 5
189.0572 94100.9 3
190.0649 1004639.5 42
191.0602 737836.3 30
191.0728 332155.4 13
192.0679 2893352.8 121
193.0759 1593651.4 66
194.0599 353635.4 14
194.0836 526143 22
195.0552 355640.5 14
195.0677 901230.8 37
195.0914 113048 4
196.063 148019.5 6
196.0755 839124.5 35
197.071 123222.1 5
204.0808 109021.2 4
205.0759 1574564.2 66
206.0598 76908.8 3
206.0838 496997.3 20
207.0679 268888.4 11
207.0916 106178.9 4
208.0629 3368806.5 141
209.0708 7122104 299
210.0786 3990563 167
218.084 349442 14
221.0707 967775.6 40
222.0783 83016.7 3
223.0865 298379.3 12
233.0706 275818.7 11
234.0785 1221689.4 51
235.0867 79805 3
//
