ACCESSION: MSBNK-UFZ-WANA2159155BE0PH
RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 293.152812228
CH$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$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-305
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.084 min

MS$FOCUSED_ION: BASE_PEAK 294.1612
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 34222276
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2

PK$SPLASH: splash10-00e9-0900000000-688539a2e9315bb7778e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0604 C4H7N2+ 1 83.0604 0.57
  167.0733 C12H9N+ 1 167.073 2.33
  169.0889 C12H11N+ 1 169.0886 1.86
  170.0966 C12H12N+ 1 170.0964 0.96
  171.0679 C11H9NO+ 1 171.0679 0.47
  182.0967 C13H12N+ 1 182.0964 1.47
  184.1123 C13H14N+ 1 184.1121 0.98
  212.1072 C14H14NO+ 1 212.107 1.04
  294.1604 C18H20N3O+ 1 294.1601 0.92
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0604 112915 11
  167.0733 91126.6 9
  169.0889 398930 41
  170.0966 9577400 999
  171.0679 276839.2 28
  182.0967 509626.2 53
  184.1123 7164860.5 747
  212.1072 734025.6 76
  294.1604 167593.2 17
//