ACCESSION: MSBNK-Athens_Univ-AU155509
RECORD_TITLE: 8-OH-Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.280 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$FOCUSED_ION: BASE_PEAK 282.1598
MS$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$SPLASH: splash10-03di-0090000000-8d4ec5a9d6b4e725db97
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  144.0799 C10H10N+ 1 144.0808 -6.11
  149.0696 C8H9N2O+ 1 149.0709 -8.7
  166.0638 C12H8N+ 1 166.0651 -8.07
  196.0747 C13H10NO+ 1 196.0757 -5.1
  198.09 C13H12NO+ 1 198.0913 -6.86
  210.0777 C13H10N2O+ 1 210.0788 -5.15
  211.086 C13H11N2O+ 1 211.0866 -3.03
  212.0892 C12[13]CH11N2O+ 1 212.0905 -6.18
  213.0916 C11[13]C2H11N2O+ 1 213.0938 -10.66
  223.0853 C14H11N2O+ 1 223.0866 -5.91
  225.1015 C14H13N2O+ 1 225.1022 -3.16
  226.1045 C13[13]CH13N2O+ 1 226.1061 -7.07
  235.0863 C15H11N2O+ 1 235.0866 -1.18
  236.0935 C15H12N2O+ 1 236.0944 -3.73
  239.1169 C15H15N2O+ 1 239.1179 -4.04
  240.1206 C14[13]CH15N2O+ 1 240.1218 -4.91
  251.1171 C16H15N2O+ 1 251.1179 -3.32
  252.1202 C15[13]CH15N2O+ 1 252.1218 -6.38
  253.132 C16H17N2O+ 1 253.1335 -6.06
  280.1438 C17H18N3O+ 1 280.1444 -2.32
  282.1594 C17H20N3O+ 1 282.1601 -2.27
  283.1622 C16[13]CH20N3O+ 1 283.164 -6.44
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  144.0799 8688 6
  149.0696 11328 8
  166.0638 11680 9
  196.0747 12040 9
  198.09 10380 8
  210.0777 25884 20
  211.086 1268148 999
  212.0892 134032 105
  213.0916 8200 6
  223.0853 8468 6
  225.1015 176416 138
  226.1045 25028 19
  235.0863 7500 5
  236.0935 9944 7
  239.1169 50024 39
  240.1206 8472 6
  251.1171 75804 59
  252.1202 12684 9
  253.132 6564 5
  280.1438 20744 16
  282.1594 78596 61
  283.1622 15764 12
//