ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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
CH$LINK: COMPTOX
DTXSID8023393
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 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
//
