ACCESSION: MSBNK-Eawag-EQ371206
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-03xr-3960000000-3dfa02fd030f47b760f4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.63
51.0228 C4H3+ 1 51.0229 -3.07
53.0385 C4H5+ 1 53.0386 -0.69
54.0338 C3H4N+ 1 54.0338 -0.66
55.0178 C3H3O+ 1 55.0178 -1.11
56.0494 C3H6N+ 1 56.0495 -0.99
57.0572 C3H7N+ 1 57.0573 -1.24
58.0651 C3H8N+ 1 58.0651 -1.13
63.0228 C5H3+ 1 63.0229 -2.01
65.0384 C5H5+ 1 65.0386 -1.95
66.0337 C4H4N+ 1 66.0338 -2.2
67.0416 C4H5N+ 1 67.0417 -1.5
67.0542 C5H7+ 1 67.0542 -0.84
68.013 C3H2NO+ 1 68.0131 -1.18
70.065 C4H8N+ 1 70.0651 -1.37
72.0807 C4H10N+ 1 72.0808 -1.47
77.0383 C6H5+ 1 77.0386 -3.07
78.0337 C5H4N+ 1 78.0338 -1.1
79.0178 C5H3O+ 1 79.0178 -0.65
79.0415 C5H5N+ 1 79.0417 -1.53
79.0542 C6H7+ 1 79.0542 -0.97
80.0494 C5H6N+ 1 80.0495 -1.57
81.0334 C5H5O+ 1 81.0335 -0.63
82.0287 C4H4NO+ 1 82.0287 -0.86
82.0525 C4H6N2+ 1 82.0525 -0.6
82.0651 C5H8N+ 1 82.0651 0.17
83.0603 C4H7N2+ 1 83.0604 -1.38
85.0759 C4H9N2+ 1 85.076 -1.7
89.0384 C7H5+ 1 89.0386 -1.42
90.0337 C6H4N+ 1 90.0338 -0.84
91.0541 C7H7+ 1 91.0542 -1.17
92.0494 C6H6N+ 1 92.0495 -0.82
94.0287 C5H4NO+ 1 94.0287 -0.53
94.065 C6H8N+ 1 94.0651 -0.8
95.0365 C5H5NO+ 1 95.0366 -1.11
95.049 C6H7O+ 1 95.0491 -1.8
95.0603 C5H7N2+ 1 95.0604 -0.89
96.0443 C5H6NO+ 1 96.0444 -1.25
98.0837 C5H10N2+ 1 98.0838 -1.22
103.0541 C8H7+ 1 103.0542 -1.23
104.0493 C7H6N+ 1 104.0495 -1.3
104.0618 C8H8+ 1 104.0621 -2.13
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0698 C8H9+ 1 105.0699 -1.02
106.0286 C6H4NO+ 1 106.0287 -1.7
106.0525 C6H6N2+ 1 106.0525 -0.18
107.0366 C6H5NO+ 1 107.0366 -0.14
107.0603 C6H7N2+ 1 107.0604 -0.7
108.0443 C6H6NO+ 1 108.0444 -1.21
109.0396 C5H5N2O+ 1 109.0396 -0.63
110.0236 C5H4NO2+ 1 110.0237 -0.32
110.0473 C5H6N2O+ 1 110.0475 -1.67
111.0552 C5H7N2O+ 1 111.0553 -0.8
112.0391 C5H6NO2+ 1 112.0393 -1.65
115.0541 C9H7+ 1 115.0542 -1.01
116.0494 C8H6N+ 1 116.0495 -1.08
116.062 C9H8+ 1 116.0621 -0.53
117.0571 C8H7N+ 1 117.0573 -1.29
117.0697 C9H9+ 1 117.0699 -1.34
118.065 C8H8N+ 1 118.0651 -0.98
119.0603 C7H7N2+ 1 119.0604 -0.79
120.0442 C7H6NO+ 1 120.0444 -1.83
121.076 C7H9N2+ 1 121.076 -0.45
122.0598 C7H8NO+ 1 122.06 -1.72
123.0551 C6H7N2O+ 1 123.0553 -1.62
124.0631 C6H8N2O+ 1 124.0631 -0.52
126.0548 C6H8NO2+ 1 126.055 -0.91
127.054 C10H7+ 1 127.0542 -1.86
128.0619 C10H8+ 1 128.0621 -1.11
129.0697 C10H9+ 1 129.0699 -1.29
130.065 C9H8N+ 1 130.0651 -0.81
131.0603 C8H7N2+ 1 131.0604 -0.8
131.0728 C9H9N+ 1 131.073 -0.84
132.0441 C8H6NO+ 1 132.0444 -2.35
132.0807 C9H10N+ 1 132.0808 -0.88
133.0395 C7H5N2O+ 1 133.0396 -1.2
133.0884 C9H11N+ 1 133.0886 -1.21
134.0473 C7H6N2O+ 1 134.0475 -1.37
134.0599 C8H8NO+ 1 134.06 -0.97
135.0552 C7H7N2O+ 1 135.0553 -0.81
137.0709 C7H9N2O+ 1 137.0709 -0.43
139.0541 C11H7+ 1 139.0542 -1.05
140.0493 C10H6N+ 1 140.0495 -1.4
140.0618 C11H8+ 1 140.0621 -1.65
141.0574 C10H7N+ 1 141.0573 0.7
141.0697 C11H9+ 1 141.0699 -1.04
142.0649 C10H8N+ 1 142.0651 -1.52
143.0728 C10H9N+ 1 143.073 -1.19
143.0852 C11H11+ 1 143.0855 -2.56
144.0806 C10H10N+ 1 144.0808 -1.01
145.0647 C10H9O+ 1 145.0648 -0.91
145.0886 C10H11N+ 1 145.0886 0.27
146.0599 C9H8NO+ 1 146.06 -1.17
146.0962 C10H12N+ 1 146.0964 -1.48
147.0551 C8H7N2O+ 1 147.0553 -1.02
148.0629 C8H8N2O+ 1 148.0631 -1.72
149.0709 C8H9N2O+ 1 149.0709 -0.53
150.0546 C8H8NO2+ 1 150.055 -2.1
151.0499 C7H7N2O2+ 1 151.0502 -2.21
152.062 C12H8+ 1 152.0621 -0.27
153.0697 C12H9+ 1 153.0699 -1.09
154.065 C11H8N+ 1 154.0651 -0.88
155.0602 C10H7N2+ 1 155.0604 -1.26
155.0727 C11H9N+ 1 155.073 -1.36
155.0854 C12H11+ 1 155.0855 -0.69
156.0807 C11H10N+ 1 156.0808 -0.55
157.0886 C11H11N+ 1 157.0886 -0.2
158.0964 C11H12N+ 1 158.0964 -0.16
160.0625 C9H8N2O+ 1 160.0631 -3.78
161.0707 C9H9N2O+ 1 161.0709 -1.67
165.0571 C12H7N+ 1 165.0573 -1.09
165.0699 C13H9+ 1 165.0699 0.08
166.065 C12H8N+ 1 166.0651 -0.64
167.0728 C12H9N+ 1 167.073 -0.96
168.0682 C11H8N2+ 1 168.0682 0.06
168.0805 C12H10N+ 1 168.0808 -1.4
169.0649 C12H9O+ 1 169.0648 0.76
169.0758 C11H9N2+ 1 169.076 -1.27
170.0599 C11H8NO+ 1 170.06 -0.82
170.096 C12H12N+ 1 170.0964 -2.27
171.0552 C10H7N2O+ 1 171.0553 -0.29
171.0915 C11H11N2+ 1 171.0917 -1.14
176.0818 C9H10N3O+ 1 176.0818 -0.27
177.0575 C13H7N+ 1 177.0573 1.07
178.0652 C13H8N+ 1 178.0651 0.25
178.0778 C14H10+ 1 178.0777 0.44
179.0602 C12H7N2+ 1 179.0604 -1.03
179.0729 C13H9N+ 1 179.073 -0.17
179.0849 C14H11+ 1 179.0855 -3.28
180.0805 C13H10N+ 1 180.0808 -1.25
181.0758 C12H9N2+ 1 181.076 -1.24
181.0887 C13H11N+ 1 181.0886 0.38
182.0601 C12H8NO+ 1 182.06 0.49
182.0837 C12H10N2+ 1 182.0838 -0.66
183.0678 C12H9NO+ 1 183.0679 -0.58
183.0915 C12H11N2+ 1 183.0917 -1.12
184.0628 C11H8N2O+ 1 184.0631 -1.76
184.0755 C12H10NO+ 1 184.0757 -0.76
185.0712 C11H9N2O+ 1 185.0709 1.68
190.0648 C14H8N+ 1 190.0651 -1.66
191.0729 C14H9N+ 1 191.073 -0.42
192.0679 C13H8N2+ 1 192.0682 -1.35
193.0759 C13H9N2+ 1 193.076 -0.75
194.06 C13H8NO+ 1 194.06 -0.31
194.0837 C13H10N2+ 1 194.0838 -0.72
195.0677 C13H9NO+ 1 195.0679 -0.8
195.0916 C13H11N2+ 1 195.0917 -0.28
196.063 C12H8N2O+ 1 196.0631 -0.79
196.0755 C13H10NO+ 1 196.0757 -0.72
197.0709 C12H9N2O+ 1 197.0709 -0.1
197.0833 C13H11NO+ 1 197.0835 -1.04
197.1076 C13H13N2+ 1 197.1073 1.24
198.0913 C13H12NO+ 1 198.0913 -0.1
204.0808 C15H10N+ 1 204.0808 0.27
205.0758 C14H9N2+ 1 205.076 -1.05
205.0884 C15H11N+ 1 205.0886 -0.98
206.0835 C14H10N2+ 1 206.0838 -1.6
206.0961 C15H12N+ 1 206.0964 -1.53
207.0674 C14H9NO+ 1 207.0679 -2.05
207.0916 C14H11N2+ 1 207.0917 -0.26
208.0753 C14H10NO+ 1 208.0757 -1.78
208.0995 C14H12N2+ 1 208.0995 0.15
209.0708 C13H9N2O+ 1 209.0709 -0.57
209.0826 C14H11NO+ 1 209.0835 -4.52
210.0786 C13H10N2O+ 1 210.0788 -0.69
211.0864 C13H11N2O+ 1 211.0866 -0.71
217.0755 C15H9N2+ 1 217.076 -2.46
218.0843 C15H10N2+ 1 218.0838 1.88
219.0682 C15H9NO+ 1 219.0679 1.3
219.0912 C15H11N2+ 1 219.0917 -1.98
220.0755 C15H10NO+ 1 220.0757 -0.73
221.0707 C14H9N2O+ 1 221.0709 -1.13
221.107 C15H13N2+ 1 221.1073 -1.47
222.0787 C14H10N2O+ 1 222.0788 -0.47
222.0911 C15H12NO+ 1 222.0913 -1.22
223.0864 C14H11N2O+ 1 223.0866 -0.89
224.0942 C14H12N2O+ 1 224.0944 -1
225.102 C14H13N2O+ 1 225.1022 -0.97
232.0758 C16H10NO+ 1 232.0757 0.34
233.0835 C16H11NO+ 1 233.0835 -0.24
234.0785 C15H10N2O+ 1 234.0788 -1.09
234.0905 C16H12NO+ 1 234.0913 -3.5
235.0864 C15H11N2O+ 1 235.0866 -0.81
236.0932 C15H12N2O+ 1 236.0944 -4.97
237.1022 C15H13N2O+ 1 237.1022 -0.29
239.1182 C15H15N2O+ 1 239.1179 1.51
247.0857 C16H11N2O+ 1 247.0866 -3.56
249.102 C16H13N2O+ 1 249.1022 -0.8
250.0972 C15H12N3O+ 1 250.0975 -1.19
251.1176 C16H15N2O+ 1 251.1179 -1.03
264.1127 C16H14N3O+ 1 264.1131 -1.58
280.1434 C17H18N3O+ 1 280.1444 -3.71
PK$NUM_PEAK: 192
PK$PEAK: m/z int. rel.int.
50.0151 103276.5 1
51.0228 98163.2 1
53.0385 4748087 61
54.0338 128603.7 1
55.0178 659178.1 8
56.0494 1799413.9 23
57.0572 975982.1 12
58.0651 8656682 111
63.0228 642679.2 8
65.0384 548938.5 7
66.0337 122543.8 1
67.0416 396376.7 5
67.0542 127536.1 1
68.013 11731127 151
70.065 5341570 69
72.0807 31175048 402
77.0383 150785.5 1
78.0337 1497106.9 19
79.0178 255947.6 3
79.0415 109601.6 1
79.0542 405634.9 5
80.0494 5325031 68
81.0334 353241.9 4
82.0287 670319.2 8
82.0525 679585.4 8
82.0651 281086.2 3
83.0603 153954.8 1
85.0759 318316.8 4
89.0384 464282.2 5
90.0337 121057 1
91.0541 5864823.5 75
92.0494 264392.7 3
94.0287 495309.6 6
94.065 1422819 18
95.0365 124014.9 1
95.049 328133.1 4
95.0603 325934.6 4
96.0443 952805.6 12
98.0837 330523.8 4
103.0541 2109917.5 27
104.0493 645243.4 8
104.0618 462065 5
105.0446 3126277 40
105.0698 3263499.8 42
106.0286 360153.4 4
106.0525 97371.2 1
107.0366 88796.4 1
107.0603 83994.6 1
108.0443 2540621.2 32
109.0396 674562.5 8
110.0236 119472.4 1
110.0473 693920.1 8
111.0552 157914.4 2
112.0391 1677149.5 21
115.0541 10900487 140
116.0494 9677695 125
116.062 623118.7 8
117.0571 1469415 18
117.0697 2125097 27
118.065 562980.4 7
119.0603 984551.2 12
120.0442 134739 1
121.076 473838.8 6
122.0598 409340.3 5
123.0551 737775.7 9
124.0631 152051.7 1
126.0548 9149094 118
127.054 127563.4 1
128.0619 2759822.5 35
129.0697 4851875 62
130.065 3599428 46
131.0603 370423.6 4
131.0728 3187231 41
132.0441 330308.7 4
132.0807 946836.1 12
133.0395 1063164 13
133.0884 692441 8
134.0473 1054884.1 13
134.0599 363066.6 4
135.0552 1004267.4 12
137.0709 262272.8 3
139.0541 5369728.5 69
140.0493 1038945.5 13
140.0618 109308.1 1
141.0574 274191.4 3
141.0697 4764988.5 61
142.0649 1551543.9 20
143.0728 1171761.1 15
143.0852 316880.4 4
144.0806 3876845.2 50
145.0647 421834 5
145.0886 143792 1
146.0599 249936.3 3
146.0962 445290.8 5
147.0551 2435475.5 31
148.0629 271372.8 3
149.0709 1007994.1 13
150.0546 148110.7 1
151.0499 2257858.2 29
152.062 1045352.5 13
153.0697 1989576.4 25
154.065 3719549.5 48
155.0602 970588.2 12
155.0727 1240082 16
155.0854 275518.9 3
156.0807 6586690 85
157.0886 323151.9 4
158.0964 583835.6 7
160.0625 94884.4 1
161.0707 83627.5 1
165.0571 105373.9 1
165.0699 525200.7 6
166.065 41307256 533
167.0728 10084879 130
168.0682 2056905.5 26
168.0805 2277878.5 29
169.0649 709039.9 9
169.0758 3551990.8 45
170.0599 337249.6 4
170.096 907776.7 11
171.0552 81470.5 1
171.0915 100913.5 1
176.0818 93458.6 1
177.0575 84492.5 1
178.0652 622647.4 8
178.0778 379020.5 4
179.0602 140160.1 1
179.0729 267043.6 3
179.0849 86876.4 1
180.0805 2089329.5 27
181.0758 6073009.5 78
181.0887 307686.1 3
182.0601 1152526.9 14
182.0837 10417103 134
183.0678 6496110.5 83
183.0915 5125764 66
184.0628 341664.6 4
184.0755 4487477 57
185.0712 79377.7 1
190.0648 394918.8 5
191.0729 358326.6 4
192.0679 1446707.8 18
193.0759 2096160.5 27
194.06 1165290.4 15
194.0837 5563339.5 71
195.0677 8316044 107
195.0916 954163.1 12
196.063 562037.4 7
196.0755 6538117.5 84
197.0709 791807.8 10
197.0833 873572.7 11
197.1076 137756.8 1
198.0913 1296239.5 16
204.0808 427454.1 5
205.0758 535763.4 6
205.0884 124914.1 1
206.0835 495458 6
206.0961 114655 1
207.0674 525546.7 6
207.0916 918835.4 11
208.0753 894871.4 11
208.0995 343921.9 4
209.0708 3637335 47
209.0826 310258.6 4
210.0786 77304024 999
211.0864 61835168 799
217.0755 85750.8 1
218.0843 112983.5 1
219.0682 97302.1 1
219.0912 250038.7 3
220.0755 335357.5 4
221.0707 1980383 25
221.107 133531 1
222.0787 1287637.8 16
222.0911 395163.2 5
223.0864 3869429.8 50
224.0942 856491.3 11
225.102 3140856 40
232.0758 97758.7 1
233.0835 405384.2 5
234.0785 1154406 14
234.0905 220489.4 2
235.0864 6813053 88
236.0932 545718 7
237.1022 731236.9 9
239.1182 240015.7 3
247.0857 102366.5 1
249.102 919445.1 11
250.0972 781639.7 10
251.1176 252280.1 3
264.1127 114478.6 1
280.1434 84807 1
//
