ACCESSION: MSBNK-Athens_Univ-AU155503
RECORD_TITLE: 8-hydroxy Mirtazapine; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1555

CH$NAME: 8-hydroxy Mirtazapine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉N₃O
CH$EXACT_MASS: 281.1528122
CH$SMILES: CN1CCN2C(C1)C1=CC=CC=C1CC1=CC(O)=CN=C21
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 282.1599
MS$FOCUSED_ION: PRECURSOR_M/Z 282.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-03di-0090000000-b36da763444e1020f6db
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0797 C10H10N+ 1 144.0808 -7.39
  149.0696 C8H9N2O+ 1 149.0709 -9.26
  166.064 C12H8N+ 1 166.0651 -6.71
  211.086 C13H11N2O+ 1 211.0866 -2.57
  212.089 C12[13]CH11N2O+ 1 212.0897 -3.3
  213.0912 C11[13]C2H11N2O+ 1 213.0938 -12.66
  223.0853 C14H11N2O+ 1 223.0866 -5.6
  225.1018 C14H13N2O+ 1 225.1022 -2.01
  226.1046 C13[13]CH13N2O+ 1 226.1053 -3.1
  236.0938 C15H12N2O+ 1 236.0944 -2.79
  239.1172 C15H15N2O+ 1 239.1179 -2.96
  240.1197 C14[13]CH15N2O+ 1 240.1179 7.5
  251.1175 C16H15N2O+ 1 251.1179 -1.73
  253.1331 C16H17N2O+ 1 253.1335 -1.87
  282.1597 C17H20N3O+ 1 282.1601 -1.55
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  144.0797 5948 7
  149.0696 6612 8
  166.064 6800 8
  211.086 824044 999
  212.089 93884 113
  213.0912 4932 5
  223.0853 5184 6
  225.1018 124776 151
  226.1046 16080 19
  236.0938 5488 6
  239.1172 30656 37
  240.1197 5992 7
  251.1175 52948 64
  253.1331 4460 5
  282.1597 59312 71
//