ACCESSION: MSBNK-Athens_Univ-AU274604
RECORD_TITLE: Ondansetron; LC-ESI-QTOF; MS2; CE: 40 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 2746

CH$NAME: Ondansetron
CH$NAME: 9-methyl-3-[(2-methylimidazol-1-yl)methyl]-2,3-dihydro-1H-carbazol-4-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₁₉N₃O
CH$EXACT_MASS: 293.1528122
CH$SMILES: CN1C2=C(C3=CC=CC=C13)C(=O)C(CN1C=CN=C1C)CC2
CH$IUPAC: InChI=1S/C18H19N3O/c1-12-19-9-10-21(12)11-13-7-8-16-17(18(13)22)14-5-3-4-6-15(14)20(16)2/h3-6,9-10,13H,7-8,11H2,1-2H3
CH$LINK: CAS 99614-02-5
CH$LINK: CHEBI 7773
CH$LINK: KEGG C07325
CH$LINK: PUBCHEM CID:4595
CH$LINK: INCHIKEY FELGMEQIXOGIFQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4434
CH$LINK: COMPTOX DTXSID8023393

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$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$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 4.915 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$FOCUSED_ION: BASE_PEAK 294.1601
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601
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$SPLASH: splash10-00e9-0900000000-043f11c9eaa4a5da3398
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0536 C9H7+ 1 115.0542 -5.69
  128.0487 C9H6N+ 1 128.0495 -6.44
  128.0611 C10H8+ 1 128.0621 -7.46
  129.0686 C10H9+ 1 129.0699 -10.08
  142.0637 C10H8N+ 1 142.0651 -9.86
  143.0718 C10H9N+ 1 143.073 -7.77
  144.0783 C10H10N+ 1 144.0808 -17.36
  154.064 C11H8N+ 1 154.0651 -7.03
  155.0715 C11H9N+ 1 155.073 -9.63
  156.0787 C11H10N+ 1 156.0808 -13.59
  167.0719 C12H9N+ 1 167.073 -6.15
  168.0795 C12H10N+ 1 168.0808 -7.7
  169.0874 C12H11N+ 1 169.0886 -7.25
  170.0954 C12H12N+ 1 170.0964 -6.04
  171.0668 C11H9NO+ 1 171.0679 -6.42
  171.0988 C11[13]CH12N+ 1 171.1003 -9.15
  172.07 C10[13]CH9NO+ 1 172.0718 -10.18
  182.0954 C13H12N+ 1 182.0964 -5.76
  183.1003 C12[13]CH12N+ 1 183.1003 -0.04
  184.1112 C13H14N+ 1 184.1121 -4.96
  185.1145 C12[13]CH14N+ 1 185.116 -7.84
  212.1061 C14H14NO+ 1 212.107 -4.27
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  115.0536 10344 5
  128.0487 10368 5
  128.0611 28552 14
  129.0686 18804 9
  142.0637 25640 12
  143.0718 133728 66
  144.0783 25780 12
  154.064 40780 20
  155.0715 44904 22
  156.0787 15500 7
  167.0719 136900 68
  168.0795 178800 88
  169.0874 282564 140
  170.0954 2011196 999
  171.0668 146792 72
  171.0988 226160 112
  172.07 18216 9
  182.0954 208552 103
  183.1003 40724 20
  184.1112 1167044 579
  185.1145 163088 81
  212.1061 28140 13
//