ACCESSION: MSBNK-Athens_Univ-AU155108
RECORD_TITLE: 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 1551

CH$NAME: Mirtazapine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₁₉N₃
CH$EXACT_MASS: 265.1578976
CH$SMILES: CN1CCN2C(C1)C1=C(CC3=C2N=CC=C3)C=CC=C1
CH$IUPAC: InChI=1S/C17H19N3/c1-19-9-10-20-16(12-19)15-7-3-2-5-13(15)11-14-6-4-8-18-17(14)20/h2-8,16H,9-12H2,1H3
CH$LINK: CAS 61337-67-5
CH$LINK: CHEBI 6950
CH$LINK: KEGG C07570
CH$LINK: PUBCHEM CID:4205
CH$LINK: INCHIKEY RONZAEMNMFQXRA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4060
CH$LINK: COMPTOX DTXSID0023325

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 6.031 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$FOCUSED_ION: BASE_PEAK 266.1663
MS$FOCUSED_ION: PRECURSOR_M/Z 266.1652
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$SPLASH: splash10-014j-0590000000-db4f9a0100ffa13a3ad3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  194.0831 C13H10N2+ 1 194.0838 -3.88
  195.0915 C13H11N2+ 1 195.0917 -0.8
  196.0946 C12[13]CH11N2+ 1 196.0956 -5.09
  197.0978 C11[13]C2H11N2+ 1 197.0989 -5.51
  209.1071 C14H13N2+ 1 209.1073 -1.25
  210.11 C13[13]CH13N2+ 1 210.1112 -5.9
  223.1227 C15H15N2+ 1 223.123 -1.24
  224.1258 C14[13]CH15N2+ 1 224.1269 -4.67
  235.1225 C16H15N2+ 1 235.123 -1.86
  236.1251 C15[13]CH15N2+ 1 236.1269 -7.49
  264.1491 C17H18N3+ 1 264.1495 -1.51
  266.1655 C17H20N3+ 1 266.1652 1.19
  267.1682 C16[13]CH20N3+ 1 267.1691 -3.3
  268.1708 C15[13]C2H20N3+ 1 268.1724 -6.24
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  194.0831 15448 6
  195.0915 2052688 849
  196.0946 272536 112
  197.0978 13056 5
  209.1071 442564 183
  210.11 51324 21
  223.1227 84964 35
  224.1258 12788 5
  235.1225 86588 35
  236.1251 15972 6
  264.1491 49160 20
  266.1655 2413536 999
  267.1682 515692 213
  268.1708 32320 13
//