ACCESSION: MSBNK-Eawag-EQ371205
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-03di-2690000000-92b9248f9189cb482d95
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 -0.5
55.0177 C3H3O+ 1 55.0178 -2.2
56.0494 C3H6N+ 1 56.0495 -1.35
57.0572 C3H7N+ 1 57.0573 -1.59
58.0651 C3H8N+ 1 58.0651 -1.13
68.013 C3H2NO+ 1 68.0131 -1.32
70.065 C4H8N+ 1 70.0651 -1.37
72.0807 C4H10N+ 1 72.0808 -1.47
78.0337 C5H4N+ 1 78.0338 -0.97
79.0542 C6H7+ 1 79.0542 -0.84
80.0494 C5H6N+ 1 80.0495 -1.57
82.0286 C4H4NO+ 1 82.0287 -1.83
82.0525 C4H6N2+ 1 82.0525 -0.36
82.065 C5H8N+ 1 82.0651 -1.78
85.0759 C4H9N2+ 1 85.076 -1.23
91.0541 C7H7+ 1 91.0542 -0.95
94.065 C6H8N+ 1 94.0651 -1.12
96.0443 C5H6NO+ 1 96.0444 -1.25
98.0837 C5H10N2+ 1 98.0838 -1.93
103.0541 C8H7+ 1 103.0542 -0.94
104.0494 C7H6N+ 1 104.0495 -0.92
105.0446 C6H5N2+ 1 105.0447 -0.81
105.0698 C8H9+ 1 105.0699 -0.92
108.0443 C6H6NO+ 1 108.0444 -1.3
109.0396 C5H5N2O+ 1 109.0396 -0.45
110.0473 C5H6N2O+ 1 110.0475 -1.13
111.0552 C5H7N2O+ 1 111.0553 -0.8
112.0392 C5H6NO2+ 1 112.0393 -1.03
115.0541 C9H7+ 1 115.0542 -1.01
116.0494 C8H6N+ 1 116.0495 -1
116.062 C9H8+ 1 116.0621 -0.19
117.0573 C8H7N+ 1 117.0573 0.42
117.0697 C9H9+ 1 117.0699 -1.25
118.0651 C8H8N+ 1 118.0651 -0.47
119.0602 C7H7N2+ 1 119.0604 -1.21
121.0759 C7H9N2+ 1 121.076 -1.11
122.06 C7H8NO+ 1 122.06 -0.58
123.0551 C6H7N2O+ 1 123.0553 -1.21
124.063 C6H8N2O+ 1 124.0631 -0.68
126.0549 C6H8NO2+ 1 126.055 -0.83
128.0619 C10H8+ 1 128.0621 -1.18
129.0697 C10H9+ 1 129.0699 -1.29
130.065 C9H8N+ 1 130.0651 -0.74
131.0601 C8H7N2+ 1 131.0604 -2.1
131.0728 C9H9N+ 1 131.073 -0.84
132.0443 C8H6NO+ 1 132.0444 -0.68
132.0806 C9H10N+ 1 132.0808 -1.25
133.0394 C7H5N2O+ 1 133.0396 -1.57
133.0885 C9H11N+ 1 133.0886 -0.98
134.0473 C7H6N2O+ 1 134.0475 -1.37
134.0599 C8H8NO+ 1 134.06 -1.05
135.0551 C7H7N2O+ 1 135.0553 -1.11
137.0709 C7H9N2O+ 1 137.0709 -0.21
139.054 C11H7+ 1 139.0542 -1.7
141.0698 C11H9+ 1 141.0699 -0.83
142.065 C10H8N+ 1 142.0651 -1.03
143.0728 C10H9N+ 1 143.073 -0.77
143.0853 C11H11+ 1 143.0855 -1.31
144.0806 C10H10N+ 1 144.0808 -0.94
145.0885 C10H11N+ 1 145.0886 -0.56
146.0963 C10H12N+ 1 146.0964 -1.07
147.0551 C8H7N2O+ 1 147.0553 -0.95
148.063 C8H8N2O+ 1 148.0631 -0.64
149.0709 C8H9N2O+ 1 149.0709 -0.53
151.05 C7H7N2O2+ 1 151.0502 -1.28
152.062 C12H8+ 1 152.0621 -0.6
153.0697 C12H9+ 1 153.0699 -0.89
154.065 C11H8N+ 1 154.0651 -0.88
155.0603 C10H7N2+ 1 155.0604 -0.55
155.0727 C11H9N+ 1 155.073 -1.81
156.0807 C11H10N+ 1 156.0808 -0.29
157.0886 C11H11N+ 1 157.0886 -0.26
158.0964 C11H12N+ 1 158.0964 -0.23
166.065 C12H8N+ 1 166.0651 -0.64
167.0728 C12H9N+ 1 167.073 -1.08
168.0686 C11H8N2+ 1 168.0682 2.26
168.0806 C12H10N+ 1 168.0808 -1.05
169.0645 C12H9O+ 1 169.0648 -1.66
169.0759 C11H9N2+ 1 169.076 -0.62
170.0962 C12H12N+ 1 170.0964 -1.5
178.065 C13H8N+ 1 178.0651 -0.48
179.0851 C14H11+ 1 179.0855 -2.55
180.0805 C13H10N+ 1 180.0808 -1.31
181.0648 C13H9O+ 1 181.0648 0.16
181.0758 C12H9N2+ 1 181.076 -1.24
181.0883 C13H11N+ 1 181.0886 -1.88
182.0602 C12H8NO+ 1 182.06 0.66
182.0837 C12H10N2+ 1 182.0838 -0.66
183.0678 C12H9NO+ 1 183.0679 -0.41
183.0915 C12H11N2+ 1 183.0917 -0.79
184.0756 C12H10NO+ 1 184.0757 -0.6
191.0724 C14H9N+ 1 191.073 -2.99
192.0675 C13H8N2+ 1 192.0682 -3.43
193.0758 C13H9N2+ 1 193.076 -1.01
194.0602 C13H8NO+ 1 194.06 0.72
194.0837 C13H10N2+ 1 194.0838 -1.03
195.0677 C13H9NO+ 1 195.0679 -1.05
195.0915 C13H11N2+ 1 195.0917 -1.15
196.0756 C13H10NO+ 1 196.0757 -0.61
197.0708 C12H9N2O+ 1 197.0709 -0.5
197.083 C13H11NO+ 1 197.0835 -2.82
197.1073 C13H13N2+ 1 197.1073 -0.02
198.0913 C13H12NO+ 1 198.0913 -0.41
204.0805 C15H10N+ 1 204.0808 -1.6
206.0839 C14H10N2+ 1 206.0838 0
207.0915 C14H11N2+ 1 207.0917 -0.75
208.0757 C14H10NO+ 1 208.0757 0.19
208.0993 C14H12N2+ 1 208.0995 -0.96
209.0708 C13H9N2O+ 1 209.0709 -0.52
209.0834 C14H11NO+ 1 209.0835 -0.5
210.0787 C13H10N2O+ 1 210.0788 -0.45
211.0864 C13H11N2O+ 1 211.0866 -0.9
219.0916 C15H11N2+ 1 219.0917 -0.43
221.0709 C14H9N2O+ 1 221.0709 -0.4
221.1068 C15H13N2+ 1 221.1073 -2.19
222.0785 C14H10N2O+ 1 222.0788 -1.15
222.0908 C15H12NO+ 1 222.0913 -2.48
223.0865 C14H11N2O+ 1 223.0866 -0.62
224.0941 C14H12N2O+ 1 224.0944 -1.27
225.102 C14H13N2O+ 1 225.1022 -0.89
233.0832 C16H11NO+ 1 233.0835 -1.35
234.0788 C15H10N2O+ 1 234.0788 0.15
234.0912 C16H12NO+ 1 234.0913 -0.6
235.0864 C15H11N2O+ 1 235.0866 -0.68
236.0943 C15H12N2O+ 1 236.0944 -0.53
237.1021 C15H13N2O+ 1 237.1022 -0.42
239.1177 C15H15N2O+ 1 239.1179 -0.63
249.1019 C16H13N2O+ 1 249.1022 -1.2
250.0975 C15H12N3O+ 1 250.0975 -0.07
250.1092 C16H14N2O+ 1 250.1101 -3.46
251.1177 C16H15N2O+ 1 251.1179 -0.87
253.1334 C16H17N2O+ 1 253.1335 -0.75
280.1441 C17H18N3O+ 1 280.1444 -1.21
PK$NUM_PEAK: 133
PK$PEAK: m/z int. rel.int.
53.0386 2312285.2 11
55.0177 304050.1 1
56.0494 1255169.6 6
57.0572 642738.6 3
58.0651 9692687 50
68.013 6809825 35
70.065 7539972 39
72.0807 56759280 294
78.0337 575016.5 2
79.0542 288061.2 1
80.0494 3235491 16
82.0286 375951.4 1
82.0525 419297.5 2
82.065 304029.6 1
85.0759 460327 2
91.0541 4532089 23
94.065 829962.2 4
96.0443 296048.7 1
98.0837 525238.2 2
103.0541 1441916.1 7
104.0494 445673 2
105.0446 2819228 14
105.0698 3531949 18
108.0443 2678973.8 13
109.0396 875396.7 4
110.0473 1192255 6
111.0552 403860.3 2
112.0392 883134.7 4
115.0541 9634002 49
116.0494 4612637.5 23
116.062 461551.1 2
117.0573 589729.7 3
117.0697 2537132 13
118.0651 345340.8 1
119.0602 519930.3 2
121.0759 453048.3 2
122.06 474309.8 2
123.0551 1509653 7
124.063 258219.7 1
126.0549 16369513 84
128.0619 866799.5 4
129.0697 2942437.2 15
130.065 1924749.8 9
131.0601 314749.8 1
131.0728 3509456.8 18
132.0443 335408 1
132.0806 852669.6 4
133.0394 673369.7 3
133.0885 976760.3 5
134.0473 621735.4 3
134.0599 361861.6 1
135.0551 896491.1 4
137.0709 522075.6 2
139.054 1388785.2 7
141.0698 2739611 14
142.065 882509.4 4
143.0728 735904.2 3
143.0853 342943.1 1
144.0806 4696708.5 24
145.0885 466814.8 2
146.0963 830556.1 4
147.0551 2736921.2 14
148.063 326564.7 1
149.0709 2264877.5 11
151.05 1814544.6 9
152.062 323723.6 1
153.0697 1227457.2 6
154.065 813861.7 4
155.0603 250691.2 1
155.0727 541309.8 2
156.0807 3713559.2 19
157.0886 262888.1 1
158.0964 1062238.8 5
166.065 39172832 203
167.0728 6089395.5 31
168.0686 634469.4 3
168.0806 2073931.9 10
169.0645 448465.5 2
169.0759 3317505 17
170.0962 1725718.9 8
178.065 458268.1 2
179.0851 247317.3 1
180.0805 1749445.8 9
181.0648 205419 1
181.0758 2223905.5 11
181.0883 370583.8 1
182.0602 624013.1 3
182.0837 6823288 35
183.0678 4989746 25
183.0915 6185710.5 32
184.0756 3377722 17
191.0724 508312.2 2
192.0675 589634.4 3
193.0758 1853530.6 9
194.0602 1117662.8 5
194.0837 4086974.2 21
195.0677 4736760 24
195.0915 952264.1 4
196.0756 7939434 41
197.0708 846373.7 4
197.083 663431.9 3
197.1073 592938.6 3
198.0913 3423287.8 17
204.0805 260208.9 1
206.0839 255188.1 1
207.0915 776762.4 4
208.0757 1763672.6 9
208.0993 409638.5 2
209.0708 1043645.9 5
209.0834 464980.3 2
210.0787 54106700 280
211.0864 192519600 999
219.0916 394063.4 2
221.0709 1423761 7
221.1068 367996 1
222.0785 1971214.9 10
222.0908 430064.3 2
223.0865 5666444.5 29
224.0941 1473616.1 7
225.102 14297856 74
233.0832 619377.6 3
234.0788 359615.9 1
234.0912 422225.4 2
235.0864 8514428 44
236.0943 2005135.5 10
237.1021 1395426.4 7
239.1177 2010339.8 10
249.1019 1727037.1 8
250.0975 1073731.1 5
250.1092 203341 1
251.1177 2469827.8 12
253.1334 295052 1
280.1441 883903.1 4
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