ACCESSION: MSBNK-Eawag-EQ371202
RECORD_TITLE: 8-Hydroxy Mirtazapine; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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
//