ACCESSION: MSBNK-Eawag-EQ371207
RECORD_TITLE: 8-Hydroxy 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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 4.2 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$SPLASH: splash10-02t9-3920000000-39c897ede9ac98f9b4c3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -1.03
51.0229 C4H3+ 1 51.0229 -0.52
52.0181 C3H2N+ 1 52.0182 -0.68
52.0308 C4H4+ 1 52.0308 0.35
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -1.21
55.0178 C3H3O+ 1 55.0178 -0.75
55.0416 C3H5N+ 1 55.0417 -0.92
56.0494 C3H6N+ 1 56.0495 -0.81
57.0573 C3H7N+ 1 57.0573 -0.71
58.0651 C3H8N+ 1 58.0651 -0.96
63.0228 C5H3+ 1 63.0229 -1.69
64.0182 C4H2N+ 1 64.0182 -0.24
64.0306 C5H4+ 1 64.0308 -2.52
65.0385 C5H5+ 1 65.0386 -1.18
66.0338 C4H4N+ 1 66.0338 -0.84
66.0462 C5H6+ 1 66.0464 -2.6
67.0177 C4H3O+ 1 67.0178 -1.96
67.0416 C4H5N+ 1 67.0417 -0.75
67.0541 C5H7+ 1 67.0542 -1.29
68.013 C3H2NO+ 1 68.0131 -1.18
70.065 C4H8N+ 1 70.0651 -1.37
72.0807 C4H10N+ 1 72.0808 -1.47
75.0227 C6H3+ 1 75.0229 -2.89
76.018 C5H2N+ 1 76.0182 -1.78
77.0384 C6H5+ 1 77.0386 -2.42
78.0337 C5H4N+ 1 78.0338 -1.22
78.0463 C6H6+ 1 78.0464 -1.05
79.0177 C5H3O+ 1 79.0178 -1.28
79.0415 C5H5N+ 1 79.0417 -1.53
79.0541 C6H7+ 1 79.0542 -1.48
80.0494 C5H6N+ 1 80.0495 -1.44
81.0334 C5H5O+ 1 81.0335 -0.88
81.0447 C4H5N2+ 1 81.0447 -0.92
82.0287 C4H4NO+ 1 82.0287 -0.86
82.0524 C4H6N2+ 1 82.0525 -1.7
82.065 C5H8N+ 1 82.0651 -1.78
83.0602 C4H7N2+ 1 83.0604 -1.62
85.0759 C4H9N2+ 1 85.076 -1.23
89.0385 C7H5+ 1 89.0386 -1.2
90.0337 C6H4N+ 1 90.0338 -0.84
90.0463 C7H6+ 1 90.0464 -0.8
91.0542 C7H7+ 1 91.0542 -0.84
92.0494 C6H6N+ 1 92.0495 -0.82
93.0081 C4HN2O+ 1 93.0083 -2.25
93.0573 C6H7N+ 1 93.0573 -0.44
94.0286 C5H4NO+ 1 94.0287 -1.17
94.0651 C6H8N+ 1 94.0651 -0.49
95.0365 C5H5NO+ 1 95.0366 -0.79
95.049 C6H7O+ 1 95.0491 -1.17
95.0604 C5H7N2+ 1 95.0604 -0.05
96.0443 C5H6NO+ 1 96.0444 -0.73
101.0384 C8H5+ 1 101.0386 -1.65
102.0462 C8H6+ 1 102.0464 -1.58
103.0541 C8H7+ 1 103.0542 -0.94
104.0494 C7H6N+ 1 104.0495 -1.21
104.0619 C8H8+ 1 104.0621 -1.65
105.0446 C6H5N2+ 1 105.0447 -1.09
105.0698 C8H9+ 1 105.0699 -1.02
106.0286 C6H4NO+ 1 106.0287 -1.04
106.0526 C6H6N2+ 1 106.0525 0.29
107.0365 C6H5NO+ 1 107.0366 -0.8
108.0442 C6H6NO+ 1 108.0444 -1.67
109.0395 C5H5N2O+ 1 109.0396 -1.64
109.0522 C6H7NO+ 1 109.0522 -0.23
110.0236 C5H4NO2+ 1 110.0237 -0.77
110.0474 C5H6N2O+ 1 110.0475 -0.58
110.0599 C6H8NO+ 1 110.06 -1.09
112.0392 C5H6NO2+ 1 112.0393 -1.38
113.0385 C9H5+ 1 113.0386 -0.77
114.0464 C9H6+ 1 114.0464 -0.36
115.0541 C9H7+ 1 115.0542 -0.84
116.0493 C8H6N+ 1 116.0495 -1.17
116.0619 C9H8+ 1 116.0621 -1.48
117.0572 C8H7N+ 1 117.0573 -1.12
117.0697 C9H9+ 1 117.0699 -1.25
118.065 C8H8N+ 1 118.0651 -0.73
119.0603 C7H7N2+ 1 119.0604 -0.46
120.0443 C7H6NO+ 1 120.0444 -0.92
121.0396 C6H5N2O+ 1 121.0396 -0.74
121.0759 C7H9N2+ 1 121.076 -1.2
122.0599 C7H8NO+ 1 122.06 -1.31
123.0554 C6H7N2O+ 1 123.0553 1.31
126.0464 C10H6+ 1 126.0464 -0.33
126.0549 C6H8NO2+ 1 126.055 -0.75
127.0541 C10H7+ 1 127.0542 -1.15
128.0494 C9H6N+ 1 128.0495 -0.82
128.0619 C10H8+ 1 128.0621 -1.11
129.0571 C9H7N+ 1 129.0573 -1.4
129.0697 C10H9+ 1 129.0699 -1.14
130.0651 C9H8N+ 1 130.0651 -0.58
131.0605 C8H7N2+ 1 131.0604 0.96
131.0728 C9H9N+ 1 131.073 -0.92
132.0444 C8H6NO+ 1 132.0444 -0.23
132.0806 C9H10N+ 1 132.0808 -1.1
133.0396 C7H5N2O+ 1 133.0396 -0.37
133.0521 C8H7NO+ 1 133.0522 -0.64
134.0474 C7H6N2O+ 1 134.0475 -0.7
134.0599 C8H8NO+ 1 134.06 -0.75
135.055 C7H7N2O+ 1 135.0553 -1.99
138.0463 C11H6+ 1 138.0464 -0.95
139.0541 C11H7+ 1 139.0542 -1.05
140.0493 C10H6N+ 1 140.0495 -0.97
140.0617 C11H8+ 1 140.0621 -2.23
141.0573 C10H7N+ 1 141.0573 0.07
141.0697 C11H9+ 1 141.0699 -1.25
142.0526 C9H6N2+ 1 142.0525 0.07
142.065 C10H8N+ 1 142.0651 -1.1
143.0729 C10H9N+ 1 143.073 -0.63
143.0851 C11H11+ 1 143.0855 -2.91
144.0444 C9H6NO+ 1 144.0444 0.21
144.0806 C10H10N+ 1 144.0808 -1.15
145.0646 C10H9O+ 1 145.0648 -1.04
146.0599 C9H8NO+ 1 146.06 -1.1
147.0552 C8H7N2O+ 1 147.0553 -0.61
150.0466 C12H6+ 1 150.0464 1.12
151.0545 C12H7+ 1 151.0542 1.54
152.0619 C12H8+ 1 152.0621 -0.8
153.0572 C11H7N+ 1 153.0573 -0.66
153.0697 C12H9+ 1 153.0699 -0.89
154.065 C11H8N+ 1 154.0651 -0.88
155.0492 C11H7O+ 1 155.0491 0.44
155.0602 C10H7N2+ 1 155.0604 -1.06
155.0727 C11H9N+ 1 155.073 -1.36
156.0807 C11H10N+ 1 156.0808 -0.55
157.0887 C11H11N+ 1 157.0886 0.31
158.0961 C11H12N+ 1 158.0964 -1.81
159.0554 C9H7N2O+ 1 159.0553 0.38
163.0542 C13H7+ 1 163.0542 0.02
164.0494 C12H6N+ 1 164.0495 -0.77
165.0573 C12H7N+ 1 165.0573 0.12
165.0698 C13H9+ 1 165.0699 -0.71
166.065 C12H8N+ 1 166.0651 -0.64
167.0728 C12H9N+ 1 167.073 -0.78
168.0567 C12H8O+ 1 168.057 -1.53
168.0681 C11H8N2+ 1 168.0682 -0.47
168.0804 C12H10N+ 1 168.0808 -2.47
169.0647 C12H9O+ 1 169.0648 -0.42
169.0758 C11H9N2+ 1 169.076 -1.27
170.0602 C11H8NO+ 1 170.06 1
170.0957 C12H12N+ 1 170.0964 -4.15
171.0549 C10H7N2O+ 1 171.0553 -2.28
176.062 C14H8+ 1 176.0621 -0.18
177.0572 C13H7N+ 1 177.0573 -0.85
177.0698 C14H9+ 1 177.0699 -0.26
178.0651 C13H8N+ 1 178.0651 -0.2
178.077 C14H10+ 1 178.0777 -3.83
179.0602 C12H7N2+ 1 179.0604 -1.09
179.0724 C13H9N+ 1 179.073 -3.08
180.0553 C11H6N3+ 1 180.0556 -1.63
180.0683 C12H8N2+ 1 180.0682 0.39
180.0805 C13H10N+ 1 180.0808 -1.31
181.0758 C12H9N2+ 1 181.076 -1.02
182.0599 C12H8NO+ 1 182.06 -0.61
182.0837 C12H10N2+ 1 182.0838 -0.88
183.0677 C12H9NO+ 1 183.0679 -0.74
183.0913 C12H11N2+ 1 183.0917 -2.21
184.0632 C11H8N2O+ 1 184.0631 0.47
184.0755 C12H10NO+ 1 184.0757 -0.93
185.0709 C11H9N2O+ 1 185.0709 -0.43
189.0567 C14H7N+ 1 189.0573 -3.02
189.0696 C15H9+ 1 189.0699 -1.57
190.0649 C14H8N+ 1 190.0651 -1.35
191.06 C13H7N2+ 1 191.0604 -1.86
191.0722 C14H9N+ 1 191.073 -3.77
192.068 C13H8N2+ 1 192.0682 -1.09
192.0807 C14H10N+ 1 192.0808 -0.34
193.0759 C13H9N2+ 1 193.076 -0.75
194.0595 C13H8NO+ 1 194.06 -2.99
194.0837 C13H10N2+ 1 194.0838 -0.67
195.0551 C12H7N2O+ 1 195.0553 -0.71
195.0677 C13H9NO+ 1 195.0679 -0.8
195.0916 C13H11N2+ 1 195.0917 -0.59
196.0631 C12H8N2O+ 1 196.0631 -0.28
196.0755 C13H10NO+ 1 196.0757 -0.92
197.0712 C12H9N2O+ 1 197.0709 1.22
197.0831 C13H11NO+ 1 197.0835 -2.31
204.0805 C15H10N+ 1 204.0808 -1.3
205.0758 C14H9N2+ 1 205.076 -0.95
206.0593 C14H8NO+ 1 206.06 -3.79
206.0836 C14H10N2+ 1 206.0838 -1.16
207.0681 C14H9NO+ 1 207.0679 1.33
207.0912 C14H11N2+ 1 207.0917 -2.29
208.0631 C13H8N2O+ 1 208.0631 -0.16
208.0757 C14H10NO+ 1 208.0757 -0.05
209.0708 C13H9N2O+ 1 209.0709 -0.52
210.0786 C13H10N2O+ 1 210.0788 -0.69
211.0865 C13H11N2O+ 1 211.0866 -0.42
216.0807 C16H10N+ 1 216.0808 -0.49
217.0764 C15H9N2+ 1 217.076 1.82
218.0835 C15H10N2+ 1 218.0838 -1.65
219.0918 C15H11N2+ 1 219.0917 0.66
220.0755 C15H10NO+ 1 220.0757 -0.68
221.0707 C14H9N2O+ 1 221.0709 -1.04
222.0784 C14H10N2O+ 1 222.0788 -1.51
223.0865 C14H11N2O+ 1 223.0866 -0.36
224.0942 C14H12N2O+ 1 224.0944 -1.14
225.1015 C14H13N2O+ 1 225.1022 -3.15
232.076 C16H10NO+ 1 232.0757 1.51
233.0707 C15H9N2O+ 1 233.0709 -1.07
234.0786 C15H10N2O+ 1 234.0788 -0.62
235.0863 C15H11N2O+ 1 235.0866 -1.15
237.1021 C15H13N2O+ 1 237.1022 -0.67
247.0865 C16H11N2O+ 1 247.0866 -0.36
249.1021 C16H13N2O+ 1 249.1022 -0.56
250.0975 C15H12N3O+ 1 250.0975 -0.15
PK$NUM_PEAK: 207
PK$PEAK: m/z int. rel.int.
50.0151 771018.6 19
51.0229 708766.3 17
52.0181 129841.1 3
52.0308 85475.9 2
53.0385 8200247 205
54.0338 577557.5 14
55.0178 1818603.2 45
55.0416 150437.2 3
56.0494 2290718.8 57
57.0573 1144060.9 28
58.0651 5604268.5 140
63.0228 1601849.4 40
64.0182 135943.7 3
64.0306 59368.6 1
65.0385 2902138.2 72
66.0338 503869.6 12
66.0462 90590.2 2
67.0177 423945.5 10
67.0416 423146.2 10
67.0541 390518.9 9
68.013 14888466 373
70.065 3104538.5 77
72.0807 9034749 226
75.0227 109623.9 2
76.018 432690.9 10
77.0384 1123786.8 28
78.0337 3326398.2 83
78.0463 621910 15
79.0177 714131.2 17
79.0415 712486.9 17
79.0541 1067196.9 26
80.0494 7721560.5 193
81.0334 657391.9 16
81.0447 364987.5 9
82.0287 748560.7 18
82.0524 744568.1 18
82.065 75943.8 1
83.0602 277614.9 6
85.0759 154210.9 3
89.0385 4102933.8 102
90.0337 370049.5 9
90.0463 802897.1 20
91.0542 7740451.5 194
92.0494 554551.9 13
93.0081 99996.6 2
93.0573 243880.9 6
94.0286 669653.8 16
94.0651 816632.6 20
95.0365 137283.4 3
95.049 1642692.2 41
95.0604 343596 8
96.0443 1452526.4 36
101.0384 69019.2 1
102.0462 478289.2 12
103.0541 4477118 112
104.0494 785713.4 19
104.0619 610199.1 15
105.0446 2463703.8 61
105.0698 1276449.6 32
106.0286 550139.8 13
106.0526 287180.8 7
107.0365 151806.4 3
108.0442 998297.2 25
109.0395 122646.9 3
109.0522 104593.2 2
110.0236 141627.3 3
110.0474 74718.7 1
110.0599 141955.3 3
112.0392 2083767.4 52
113.0385 270769.7 6
114.0464 407000.1 10
115.0541 18958852 475
116.0493 8346673 209
116.0619 801527.8 20
117.0572 2448160.2 61
117.0697 747820 18
118.065 476811.6 11
119.0603 878468.3 22
120.0443 145782.6 3
121.0396 112553.1 2
121.0759 84229.1 2
122.0599 97161.7 2
123.0554 78734.5 1
126.0464 364269.3 9
126.0549 1201099.1 30
127.0541 1761681.8 44
128.0494 758840.1 19
128.0619 9656537 242
129.0571 1049651.6 26
129.0697 4932413 123
130.0651 7403142.5 185
131.0605 483869.7 12
131.0728 1144023.5 28
132.0444 92554.6 2
132.0806 532366.8 13
133.0396 516473.6 12
133.0521 69477.6 1
134.0474 1114556.5 27
134.0599 340573.7 8
135.055 627908.1 15
138.0463 86556.7 2
139.0541 17524230 439
140.0493 6980993 175
140.0617 2344168.8 58
141.0573 2110538.2 52
141.0697 4878055 122
142.0526 135378.3 3
142.065 1184226 29
143.0729 1188074.6 29
143.0851 99217.2 2
144.0444 116783.2 2
144.0806 2326178.8 58
145.0646 2277903.8 57
146.0599 771375.4 19
147.0552 2034941.4 51
150.0466 135152.3 3
151.049 750948.6875 18
151.0545 442554.1 11
152.0619 4026555.8 101
153.0572 1152365.6 28
153.0697 1145374 28
154.065 15328645 384
155.0492 564603.6 14
155.0602 5526965 138
155.0727 2390224.5 59
156.0807 2968175 74
157.0887 82387.2 2
158.0961 127248.5 3
159.0554 80597 2
163.0542 267148.2 6
164.0494 779781.4 19
165.0573 1056375.9 26
165.0698 1014423.6 25
166.065 14823070 372
167.0728 12028224 301
168.0567 251348.3 6
168.0681 3922590.5 98
168.0804 2003141.1 50
169.0647 1326684 33
169.0758 1552778.5 38
170.0602 634140.3 15
170.0957 73068.9 1
171.0549 63574 1
176.062 134529.6 3
177.0572 508583.4 12
177.0698 129604.9 3
178.0651 1223599.2 30
178.077 488264.2 12
179.0602 1106963.8 27
179.0724 660938.5 16
180.0553 140582.5 3
180.0683 210278 5
180.0805 1978316.2 49
181.0758 19177676 481
182.0599 3939709.2 98
182.0837 5832128 146
183.0677 5969681.5 149
183.0913 825424.9 20
184.0632 1377245 34
184.0755 2547011.8 63
185.0709 90030.3 2
189.0567 73530.1 1
189.0696 86114.6 2
190.0649 1210828.1 30
191.06 450213.8 11
191.0722 433972 10
192.068 3200878.5 80
192.0807 186486.9 4
193.0759 3248879.8 81
194.0595 444993.2 11
194.0837 3207767.5 80
195.0551 355792 8
195.0677 5956091 149
195.0916 707002.8 17
196.0631 755318.2 18
196.0755 3272305.2 82
197.0712 371428.9 9
197.0831 240341.2 6
204.0805 505216.2 12
205.0758 1282540.1 32
206.0593 80455.7 2
206.0836 1072016.9 26
207.0681 477278.6 11
207.0912 592931.5 14
208.0631 1770420.9 44
208.0757 442824.8 11
209.0708 13823477 346
210.0786 39805912 999
211.0865 2325300.2 58
216.0807 82973.3 2
217.0764 107503.1 2
218.0835 537843.5 13
219.0918 117244.2 2
220.0755 255743.5 6
221.0707 1905525 47
222.0784 826918 20
223.0865 1288363.2 32
224.0942 88469.9 2
225.1015 66921.7 1
232.076 126392.3 3
233.0707 84998.6 2
234.0786 2886187.8 72
235.0863 1590152.8 39
237.1021 68007.3 1
247.0865 97003.6 2
249.1021 99855.9 2
250.0975 145245.8 3
//
