ACCESSION: MSBNK-Eawag-EQ371204
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-03di-2190000000-a1fcd75b0325db0a14d7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0385 C4H5+ 1 53.0386 -1.07
56.0494 C3H6N+ 1 56.0495 -0.99
57.0573 C3H7N+ 1 57.0573 -0.71
58.0651 C3H8N+ 1 58.0651 -0.96
68.013 C3H2NO+ 1 68.0131 -1.18
70.065 C4H8N+ 1 70.0651 -1.37
72.0807 C4H10N+ 1 72.0808 -1.61
80.0493 C5H6N+ 1 80.0495 -1.94
82.065 C5H8N+ 1 82.0651 -1.29
85.076 C4H9N2+ 1 85.076 -0.88
91.0541 C7H7+ 1 91.0542 -1.06
94.065 C6H8N+ 1 94.0651 -0.8
98.0838 C5H10N2+ 1 98.0838 -0.61
103.0541 C8H7+ 1 103.0542 -0.84
105.0446 C6H5N2+ 1 105.0447 -0.9
105.0697 C8H9+ 1 105.0699 -1.68
108.0443 C6H6NO+ 1 108.0444 -1.3
109.0395 C5H5N2O+ 1 109.0396 -1.18
110.0473 C5H6N2O+ 1 110.0475 -1.13
115.0541 C9H7+ 1 115.0542 -1.19
116.0493 C8H6N+ 1 116.0495 -1.69
117.0698 C9H9+ 1 117.0699 -1
121.076 C7H9N2+ 1 121.076 -0.62
123.0551 C6H7N2O+ 1 123.0553 -1.62
126.0548 C6H8NO2+ 1 126.055 -0.91
129.0697 C10H9+ 1 129.0699 -1.37
130.0651 C9H8N+ 1 130.0651 -0.12
131.0728 C9H9N+ 1 131.073 -0.92
133.0884 C9H11N+ 1 133.0886 -1.28
135.0553 C7H7N2O+ 1 135.0553 0.15
137.0709 C7H9N2O+ 1 137.0709 0
141.0697 C11H9+ 1 141.0699 -1.39
144.0806 C10H10N+ 1 144.0808 -0.94
146.0964 C10H12N+ 1 146.0964 -0.52
147.0551 C8H7N2O+ 1 147.0553 -1.15
149.0709 C8H9N2O+ 1 149.0709 -0.6
151.05 C7H7N2O2+ 1 151.0502 -1.08
151.0861 C8H11N2O+ 1 151.0866 -3.04
153.0698 C12H9+ 1 153.0699 -0.44
156.0806 C11H10N+ 1 156.0808 -0.81
157.0884 C11H11N+ 1 157.0886 -1.09
158.0964 C11H12N+ 1 158.0964 -0.42
166.065 C12H8N+ 1 166.0651 -0.76
167.0727 C12H9N+ 1 167.073 -1.8
168.0806 C12H10N+ 1 168.0808 -1.28
169.0758 C11H9N2+ 1 169.076 -1.33
170.0961 C12H12N+ 1 170.0964 -2.03
179.085 C14H11+ 1 179.0855 -2.66
180.0806 C13H10N+ 1 180.0808 -0.98
181.0752 C12H9N2+ 1 181.076 -4.55
182.0836 C12H10N2+ 1 182.0838 -1.37
183.0679 C12H9NO+ 1 183.0679 0.24
183.0915 C12H11N2+ 1 183.0917 -0.85
184.0752 C12H10NO+ 1 184.0757 -2.45
194.0835 C13H10N2+ 1 194.0838 -1.91
195.0674 C13H9NO+ 1 195.0679 -2.59
195.0915 C13H11N2+ 1 195.0917 -1.15
196.0755 C13H10NO+ 1 196.0757 -0.87
197.0705 C12H9N2O+ 1 197.0709 -1.98
197.0835 C13H11NO+ 1 197.0835 -0.28
197.107 C13H13N2+ 1 197.1073 -1.39
198.0912 C13H12NO+ 1 198.0913 -0.66
207.0916 C14H11N2+ 1 207.0917 -0.55
208.0758 C14H10NO+ 1 208.0757 0.33
209.0706 C13H9N2O+ 1 209.0709 -1.53
210.0786 C13H10N2O+ 1 210.0788 -0.69
211.0864 C13H11N2O+ 1 211.0866 -1.04
221.0707 C14H9N2O+ 1 221.0709 -1.26
222.0786 C14H10N2O+ 1 222.0788 -0.79
222.0912 C15H12NO+ 1 222.0913 -0.72
223.0864 C14H11N2O+ 1 223.0866 -0.76
224.0945 C14H12N2O+ 1 224.0944 0.34
225.102 C14H13N2O+ 1 225.1022 -0.84
233.0834 C16H11NO+ 1 233.0835 -0.54
234.0913 C16H12NO+ 1 234.0913 -0.26
235.0864 C15H11N2O+ 1 235.0866 -0.85
236.0942 C15H12N2O+ 1 236.0944 -0.78
237.1021 C15H13N2O+ 1 237.1022 -0.76
239.1177 C15H15N2O+ 1 239.1179 -0.92
249.1021 C16H13N2O+ 1 249.1022 -0.48
250.0971 C15H12N3O+ 1 250.0975 -1.67
251.1176 C16H15N2O+ 1 251.1179 -1.11
253.1332 C16H17N2O+ 1 253.1335 -1.54
265.1204 C16H15N3O+ 1 265.121 -2.2
280.144 C17H18N3O+ 1 280.1444 -1.42
282.1598 C17H20N3O+ 1 282.1601 -1.02
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
53.0385 480810.7 1
56.0494 662480 2
57.0573 508347.1 1
58.0651 7809888 26
68.013 1998191.5 6
70.065 9613404 32
72.0807 93915584 314
80.0493 743498.5 2
82.065 381612.2 1
85.076 611257.6 2
91.0541 2170567 7
94.065 411151.1 1
98.0838 344751.8 1
103.0541 413318.4 1
105.0446 1352492.1 4
105.0697 1763946.1 5
108.0443 1257273 4
109.0395 700589.4 2
110.0473 471170.7 1
115.0541 5488049.5 18
116.0493 719462.1 2
117.0698 1697159.8 5
121.076 380382.8 1
123.0551 2361091.5 7
126.0548 14003593 46
129.0697 1343887 4
130.0651 609045.5 2
131.0728 1766704.8 5
133.0884 869083.8 2
135.0553 881383.9 2
137.0709 404691.8 1
141.0697 832506.2 2
144.0806 3702542 12
146.0964 1101389.2 3
147.0551 1354123.2 4
149.0709 3008698.5 10
151.05 340501.4 1
151.0861 557790.7 1
153.0698 337572.5 1
156.0806 678792.1 2
157.0884 309742.1 1
158.0964 1004992.9 3
166.065 10839003 36
167.0727 1039735.8 3
168.0806 599073.2 2
169.0758 726922.8 2
170.0961 1274177 4
179.085 465839 1
180.0806 887006.6 2
181.0752 543424.6 1
182.0836 1618033.9 5
183.0679 1063354.6 3
183.0915 1872033.2 6
184.0752 747806.9 2
194.0835 1139473.6 3
195.0674 816072.1 2
195.0915 364869.6 1
196.0755 4978339 16
197.0705 457885.9 1
197.0835 437235.6 1
197.107 420820.9 1
198.0912 4283428 14
207.0916 348774.6 1
208.0758 1166174.8 3
209.0706 417450.2 1
210.0786 14489574 48
211.0864 298348608 999
221.0707 541274 1
222.0786 1204370.6 4
222.0912 331274.1 1
223.0864 3947321 13
224.0945 1366436.1 4
225.102 37101856 124
233.0834 402312.6 1
234.0913 1242504.6 4
235.0864 4208325 14
236.0942 3278743.5 10
237.1021 1709561.9 5
239.1177 7987248.5 26
249.1021 1939111.5 6
250.0971 319509.7 1
251.1176 12678853 42
253.1332 979019.3 3
265.1204 767066 2
280.144 3455282 11
282.1598 1919341.9 6
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