MassBank Record: EQ371203



 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ371203
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 45; 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 45 (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: splash10-03k9-3090000000-a73e2c3bca16b26f72c0 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 56.0494 C3H6N+ 1 56.0495 -2.06 58.065 C3H8N+ 1 58.0651 -1.48 70.065 C4H8N+ 1 70.0651 -1.37 72.0807 C4H10N+ 1 72.0808 -1.61 85.0758 C4H9N2+ 1 85.076 -2.29 91.0541 C7H7+ 1 91.0542 -1.83 105.0698 C8H9+ 1 105.0699 -0.44 115.054 C9H7+ 1 115.0542 -1.62 117.0699 C9H9+ 1 117.0699 -0.14 123.0551 C6H7N2O+ 1 123.0553 -1.62 126.0548 C6H8NO2+ 1 126.055 -0.91 129.0697 C10H9+ 1 129.0699 -1.06 144.0806 C10H10N+ 1 144.0808 -1.15 146.0963 C10H12N+ 1 146.0964 -1.13 147.055 C8H7N2O+ 1 147.0553 -2.17 149.0708 C8H9N2O+ 1 149.0709 -0.8 151.0865 C8H11N2O+ 1 151.0866 -0.33 158.0964 C11H12N+ 1 158.0964 -0.42 159.1042 C11H13N+ 1 159.1043 -0.13 166.0656 C12H8N+ 1 166.0651 2.56 170.096 C12H12N+ 1 170.0964 -2.44 196.0756 C13H10NO+ 1 196.0757 -0.56 198.0914 C13H12NO+ 1 198.0913 0.05 208.076 C14H10NO+ 1 208.0757 1.58 210.0784 C13H10N2O+ 1 210.0788 -1.69 211.0864 C13H11N2O+ 1 211.0866 -1.04 222.0795 C14H10N2O+ 1 222.0788 3.4 223.0864 C14H11N2O+ 1 223.0866 -0.76 224.0943 C14H12N2O+ 1 224.0944 -0.64 225.102 C14H13N2O+ 1 225.1022 -0.84 234.0914 C16H12NO+ 1 234.0913 0.13 235.0865 C15H11N2O+ 1 235.0866 -0.17 236.0942 C15H12N2O+ 1 236.0944 -0.82 237.1025 C15H13N2O+ 1 237.1022 1.01 239.1176 C15H15N2O+ 1 239.1179 -1 249.102 C16H13N2O+ 1 249.1022 -0.92 251.1176 C16H15N2O+ 1 251.1179 -0.99 253.1331 C16H17N2O+ 1 253.1335 -1.7 265.1204 C16H15N3O+ 1 265.121 -2.05 280.1442 C17H18N3O+ 1 280.1444 -0.96 282.1598 C17H20N3O+ 1 282.1601 -0.92 PK$NUM_PEAK: 41 PK$PEAK: m/z int. rel.int. 56.0494 394080 1 58.065 3273519.5 11 70.065 8752515 29 72.0807 158979552 543 85.0758 666899.2 2 91.0541 332444.6 1 105.0698 542741.8 1 115.054 1514541.8 5 117.0699 519732.6 1 123.0551 1308167.9 4 126.0548 4062840.8 13 129.0697 452807.1 1 144.0806 1656759 5 146.0963 563834.3 1 147.055 482578.1 1 149.0708 2466250.5 8 151.0865 439871.8 1 158.0964 469445 1 159.1042 295052.2 1 166.0656 574504.6 1 170.096 680971.2 2 196.0756 1998370.6 6 198.0914 1410726.5 4 208.076 637335.7 2 210.0784 2243744 7 211.0864 292401664 999 222.0795 481351.1 1 223.0864 1246776.8 4 224.0943 907840 3 225.102 51734684 176 234.0914 678463.8 2 235.0865 633895.4 2 236.0942 1882829.8 6 237.1025 684329.4 2 239.1176 17010070 58 249.102 702371.9 2 251.1176 24192660 82 253.1331 1744630 5 265.1204 498538.8 1 280.1442 8997024 30 282.1598 54940564 187 //