ACCESSION: MSBNK-UFZ-WANA215913D9F1PH
RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 50%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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$SPLASH: splash10-00e9-0920000000-8050c1c60825da85c271
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0604 C4H7N2+ 1 83.0604 0.48
  167.0722 C12H9N+ 1 167.073 -4.79
  169.0888 C12H11N+ 1 169.0886 1.05
  170.0965 C12H12N+ 1 170.0964 0.42
  171.0678 C11H9NO+ 1 171.0679 -0.15
  182.0966 C13H12N+ 1 182.0964 0.88
  184.1122 C13H14N+ 1 184.1121 0.48
  212.1071 C14H14NO+ 1 212.107 0.46
  294.1601 C18H20N3O+ 1 294.1601 0.19
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  83.0604 145625 11
  167.0722 23928.2 1
  169.0888 89535.9 7
  170.0965 12715543 999
  171.0678 48197.3 3
  182.0966 213535.5 16
  184.1122 8783085 690
  212.1071 3032596.2 238
  294.1601 1932385.5 151
//