ACCESSION: MSBNK-Athens_Univ-AU155109
RECORD_TITLE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 6.029 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$SPLASH: splash10-0002-0940000000-2b3bcc5747a1d0420609
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0538 C9H7+ 1 115.0542 -3.54
  144.0799 C10H10N+ 1 144.0808 -5.83
  167.0717 C12H9N+ 1 167.073 -7.63
  168.079 C12H10N+ 1 168.0808 -10.76
  180.0798 C13H10N+ 1 180.0808 -5.6
  182.0954 C13H12N+ 1 182.0964 -5.44
  192.0797 C14H10N+ 1 192.0808 -5.68
  194.0831 C13H10N2+ 1 194.0838 -3.98
  195.0921 C13H11N2+ 1 195.0917 1.95
  197.0971 C11[13]C2H11N2+ 1 197.0989 -9.29
  207.0905 C14H11N2+ 1 207.0917 -5.64
  209.1066 C14H13N2+ 1 209.1073 -3.32
  210.1099 C13[13]CH13N2+ 1 210.1112 -6.22
  218.0949 C16H12N+ 1 218.0964 -7.19
  219.0913 C15H11N2+ 1 219.0917 -1.78
  220.0979 C15H12N2+ 1 220.0995 -7.18
  223.1222 C15H15N2+ 1 223.123 -3.36
  224.1251 C14[13]CH15N2+ 1 224.1269 -8.12
  235.1222 C16H15N2+ 1 235.123 -3.13
  236.125 C15[13]CH15N2+ 1 236.1269 -8.07
  264.1484 C17H18N3+ 1 264.1495 -4.33
  266.1646 C17H20N3+ 1 266.1652 -2.12
  267.1675 C16[13]CH20N3+ 1 267.1691 -5.75
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  115.0538 15980 6
  144.0799 23128 9
  167.0717 16968 6
  168.079 16060 6
  180.0798 48676 19
  182.0954 58708 23
  192.0797 16408 6
  194.0831 158128 62
  195.0921 2507960 999
  197.0971 26248 10
  207.0905 22704 9
  209.1066 757408 301
  210.1099 80548 32
  218.0949 12888 5
  219.0913 18120 7
  220.0979 20776 8
  223.1222 92112 36
  224.1251 12604 5
  235.1222 128824 51
  236.125 22096 8
  264.1484 33128 13
  266.1646 155236 61
  267.1675 25960 10
//