MassBank Record: EQ371204



 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ371204
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs MDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Schymanski EDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, Singer HDepartment of Environmental Chemistry, Eawag and Thomaidis N, University of Athens, 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$LINK: PUBCHEM 11500131 CH$LINK: INCHIKEY DAWYIZBOUQIVNX-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 9674933
AC$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 //