ACCESSION: MSBNK-Athens_Univ-AU274602
RECORD_TITLE: Ondansetron; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 4.924 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$FOCUSED_ION: BASE_PEAK 294.1604
MS$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$SPLASH: splash10-0006-0290000000-a83e2f6fa456e4784c8e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  170.0955 C12H12N+ 1 170.0964 -5.15
  171.0986 C11[13]CH12N+ 1 171.1003 -10.2
  184.1113 C13H14N+ 1 184.1121 -4.43
  185.1144 C12[13]CH14N+ 1 185.116 -8.64
  212.1063 C14H14NO+ 1 212.107 -3.03
  213.1096 C13[13]CH14NO+ 1 213.1109 -5.95
  294.1603 C18H20N3O+ 1 294.1601 0.82
  295.1632 C17[13]CH20N3O+ 1 295.164 -2.55
  296.1663 C16[13]C2H20N3O+ 1 296.1673 -3.69
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  170.0955 681976 298
  171.0986 73320 32
  184.1113 420036 183
  185.1144 50592 22
  212.1063 848484 370
  213.1096 106392 46
  294.1603 2285980 999
  295.1632 632984 276
  296.1663 40644 17
//