MassBank Record: EQ371202



 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ371202
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 30; 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 30 (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: splash10-001i-2090000000-f64f112ce2d891096552 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 58.065 C3H8N+ 1 58.0651 -2.85 70.065 C4H8N+ 1 70.0651 -1.79 72.0807 C4H10N+ 1 72.0808 -1.74 210.0786 C13H10N2O+ 1 210.0788 -0.78 211.0864 C13H11N2O+ 1 211.0866 -0.8 225.102 C14H13N2O+ 1 225.1022 -1.02 239.1177 C15H15N2O+ 1 239.1179 -0.79 251.1177 C16H15N2O+ 1 251.1179 -0.79 253.1333 C16H17N2O+ 1 253.1335 -1.06 280.1443 C17H18N3O+ 1 280.1444 -0.53 282.1597 C17H20N3O+ 1 282.1601 -1.48 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 58.065 619594.4 1 70.065 1647052 4 72.0807 117708504 301 210.0786 410077.7 1 211.0864 98110416 251 225.102 18505480 47 239.1177 8076080 20 251.1177 7499408.5 19 253.1333 458864.3 1 280.1443 7005267 17 282.1597 389376096 999 //