ACCESSION: MSBNK-Athens_Univ-AU155508
RECORD_TITLE: 8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 20 eV; R=35000; [M+H]+
DATE: 2016.02.26
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1555

CH$NAME: 8-OH-Mirtazapine
CH$NAME: 8-Hydroxymirtazapine
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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH Amide 1.7 um 2.1x100mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0-2 min, 95/5 at 12 min, 95/5 at 17 min, 0/100 at 17.1, 0/100 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.281 min
AC$CHROMATOGRAPHY: SOLVENT A Water with 0.01% formic acid and 1mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B Acetonitrile:Water 95:5 with 0.01% formic acid and 1mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 282.16
MS$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: WHOLE RMassBank 1.99.10

PK$SPLASH: splash10-001i-0090000000-a22da48c786336f610d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  211.0862 C13H11N2O+ 1 211.0866 -1.75
  212.0891 C12[13]CH11N2O+ 1 212.0905 -6.61
  225.1018 C14H13N2O+ 1 225.1022 -1.86
  226.1049 C13[13]CH13N2O+ 1 226.1061 -5.51
  239.1172 C15H15N2O+ 1 239.1179 -2.76
  251.1174 C16H15N2O+ 1 251.1179 -2.11
  252.1206 C15[13]CH15N2O+ 1 252.1218 -4.55
  280.1439 C17H18N3O+ 1 280.1444 -2.01
  282.1601 C17H20N3O+ 1 282.1601 0.05
  283.1632 C16[13]CH20N3O+ 1 283.164 -2.96
  284.1653 C15[13]C2H20N3O+ 1 284.1673 -7.3
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  211.0862 557172 400
  212.0891 63296 45
  225.1018 92140 66
  226.1049 13116 9
  239.1172 39300 28
  251.1174 42964 30
  252.1206 8024 5
  280.1439 23672 17
  282.1601 1389004 999
  283.1632 203928 146
  284.1653 14540 10
//