ACCESSION: MSBNK-Athens_Univ-AU155110
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; HILIC; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 6.030 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$FOCUSED_ION: BASE_PEAK 266.1662
MS$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$SPLASH: splash10-0002-0910000000-70c06d2c0219ba9430bb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.72
  130.0646 C9H8N+ 1 130.0651 -4.34
  131.0598 C8H7N2+ 1 131.0604 -4.6
  131.0719 C9H9N+ 1 131.073 -7.75
  133.0756 C8H9N2+ 1 133.076 -3.44
  144.08 C10H10N+ 1 144.0808 -5.55
  165.0693 C13H9+ 1 165.0699 -3.46
  167.0722 C12H9N+ 1 167.073 -4.43
  168.0796 C12H10N+ 1 168.0808 -6.99
  178.0645 C13H8N+ 1 178.0651 -3.39
  179.0715 C13H9N+ 1 179.073 -7.87
  180.08 C13H10N+ 1 180.0808 -4.51
  181.0845 C12[13]CH10N+ 1 181.0847 -1.15
  182.0953 C13H12N+ 1 182.0964 -6.08
  192.0798 C14H10N+ 1 192.0808 -5.09
  193.0759 C13H9N2+ 1 193.076 -0.46
  194.0833 C13H10N2+ 1 194.0838 -2.61
  195.0918 C13H11N2+ 1 195.0917 0.6
  196.0945 C12[13]CH11N2+ 1 196.0956 -5.64
  197.0974 C11[13]C2H11N2+ 1 197.0989 -7.69
  206.0829 C14H10N2+ 1 206.0838 -4.82
  207.091 C14H11N2+ 1 207.0917 -3.1
  208.098 C14H12N2+ 1 208.0995 -7.29
  209.1069 C14H13N2+ 1 209.1073 -1.87
  210.1101 C13[13]CH13N2+ 1 210.1112 -5.28
  219.0912 C15H11N2+ 1 219.0917 -2.18
  220.0976 C15H12N2+ 1 220.0995 -8.71
  221.1055 C15H13N2+ 1 221.1073 -8.33
  223.1223 C15H15N2+ 1 223.123 -3.23
  235.1224 C16H15N2+ 1 235.123 -2.51
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  115.0538 30120 12
  130.0646 21072 8
  131.0598 15912 6
  131.0719 20696 8
  133.0756 14080 5
  144.08 33156 13
  165.0693 13400 5
  167.0722 85428 34
  168.0796 81208 32
  178.0645 52848 21
  179.0715 46504 18
  180.08 105360 42
  181.0845 22136 8
  182.0953 58328 23
  192.0798 28568 11
  193.0759 25616 10
  194.0833 880768 351
  195.0918 2501528 999
  196.0945 476508 190
  197.0974 21156 8
  206.0829 17972 7
  207.091 45508 18
  208.098 19028 7
  209.1069 287892 114
  210.1101 30488 12
  219.0912 55460 22
  220.0976 25660 10
  221.1055 16180 6
  223.1223 24968 9
  235.1224 31056 12
//