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MassBank Record: MSBNK-Athens_Univ-AU155106

Mirtazapine; LC-ESI-QTOF; MS2; CE: Ramp 20.4-30.6 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-AU155106
RECORD_TITLE: Mirtazapine; LC-ESI-QTOF; MS2; CE: Ramp 20.4-30.6 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1551

CH$NAME: Mirtazapine
CH$NAME: 5-methyl-2,5,19-triazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),8,10,12,16,18-hexaene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C17H19N3
CH$EXACT_MASS: 265.1578976
CH$SMILES: CN1CCN2C(C1)C1=CC=CC=C1CC1=C2N=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 61364-37-2
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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.4-30.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.143 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM 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 2.10.1

PK$SPLASH: splash10-00r2-6970000000-080a64a718c004dfd7e2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0648 C3H8N+ 1 58.0651 -6.41
  70.0645 C4H8N+ 1 70.0651 -8.84
  72.0805 C4H10N+ 1 72.0808 -3.51
  73.0836 C3[13]CH10N+ 1 73.0847 -14.97
  92.0494 C6H6N+ 1 92.0495 -0.99
  107.061 C6H7N2+ 1 107.0604 5.74
  115.0546 C9H7+ 1 115.0542 3.18
  144.08 C10H10N+ 1 144.0808 -5.32
  180.0801 C13H10N+ 1 180.0808 -3.89
  182.0956 C13H12N+ 1 182.0964 -4.76
  194.0833 C13H10N2+ 1 194.0838 -2.6
  195.0916 C13H11N2+ 1 195.0917 -0.5
  196.0944 C12[13]CH11N2+ 1 196.0956 -5.91
  197.0979 C11[13]C2H11N2+ 1 197.0989 -5.34
  209.1071 C14H13N2+ 1 209.1073 -1.13
  210.11 C13[13]CH13N2+ 1 210.1112 -5.83
  220.0984 C15H12N2+ 1 220.0995 -5.22
  223.1226 C15H15N2+ 1 223.123 -1.87
  224.1261 C14[13]CH15N2+ 1 224.1269 -3.69
  235.1228 C16H15N2+ 1 235.123 -0.8
  236.1264 C15[13]CH15N2+ 1 236.1269 -2.18
  264.1496 C17H18N3+ 1 264.1495 0.45
  266.1657 C17H20N3+ 1 266.1652 1.87
  267.1686 C16[13]CH20N3+ 1 267.1691 -1.63
  268.1714 C15[13]C2H20N3+ 1 268.1724 -3.87
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  58.0648 9692 8
  70.0645 18752 16
  72.0805 1016944 895
  73.0836 38912 34
  92.0494 7476 6
  107.061 6208 5
  115.0546 9184 8
  144.08 6680 5
  180.0801 12572 11
  182.0956 14292 12
  194.0833 34092 30
  195.0916 1135020 999
  196.0944 215700 189
  197.0979 9792 8
  209.1071 243032 213
  210.11 32280 28
  220.0984 6012 5
  223.1226 46228 40
  224.1261 6700 5
  235.1228 56532 49
  236.1264 9284 8
  264.1496 26736 23
  266.1657 701580 617
  267.1686 136532 120
  268.1714 10328 9
//

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