MassBank Record: SM852501



 Ondansetron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM852501
RECORD_TITLE: Ondansetron; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8525

CH$NAME: Ondansetron CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C18H19N3O CH$EXACT_MASS: 293.15281 CH$SMILES: CN1C2=C(C3=C1C=CC=C3)C(=O)C(CN1C=CN=C1C)CC2 CH$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
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 6.277 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 294.1598 MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-006x-0790000000-39dfc83ad8c54c21d83d PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 83.0604 C4H7N2+ 1 83.0604 -0.25 143.0729 C10H9N+ 1 143.073 -0.57 143.0856 C11H11+ 1 143.0855 0.27 154.065 C11H8N+ 1 154.0651 -0.52 155.0731 C11H9N+ 1 155.073 0.98 167.073 C12H9N+ 1 167.073 0.06 168.0808 C12H10N+ 1 168.0808 0.36 169.0886 C12H11N+ 1 169.0886 -0.07 170.0964 C12H12N+ 1 170.0964 -0.32 171.0676 C11H9NO+ 1 171.0679 -1.41 182.0965 C13H12N+ 1 182.0964 0.26 183.1041 C13H13N+ 1 183.1043 -0.55 184.1121 C13H14N+ 1 184.1121 0.05 212.1069 C14H14NO+ 1 212.107 -0.23 294.16 C18H20N3O+ 1 294.1601 -0.32 PK$NUM_PEAK: 15 PK$PEAK: m/z int. rel.int. 83.0604 1020073.9 7 143.0729 280084.6 2 143.0856 508041.2 3 154.065 178942.9 1 155.0731 256129.5 1 167.073 1104628 7 168.0808 453624.6 3 169.0886 2962864 21 170.0964 75139992 544 171.0676 858284.1 6 182.0965 3769175.8 27 183.1041 189532.3 1 184.1121 51024328 369 212.1069 21813242 157 294.16 137951072 999 //