ACCESSION: MSBNK-UFZ-WANA2159213166PH
RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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 6.087 min

MS$FOCUSED_ION: BASE_PEAK 294.1611
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 36411628
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$SPLASH: splash10-00e9-0900000000-ef03b1d0c676a9d29849
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0603 C4H7N2+ 1 83.0604 -0.4
  128.062 C10H8+ 1 128.0621 -0.09
  129.0699 C10H9+ 1 129.0699 -0.2
  143.073 C10H9N+ 1 143.073 0.65
  143.0855 C11H11+ 1 143.0855 0.1
  144.0808 C10H10N+ 1 144.0808 0.22
  153.0699 C12H9+ 1 153.0699 0.14
  154.065 C11H8N+ 1 154.0651 -0.64
  155.073 C11H9N+ 1 155.073 0.33
  156.0805 C11H10N+ 1 156.0808 -1.53
  167.0731 C12H9N+ 1 167.073 0.76
  168.0809 C12H10N+ 1 168.0808 0.77
  169.0888 C12H11N+ 1 169.0886 0.95
  170.0965 C12H12N+ 1 170.0964 0.5
  171.0679 C11H9NO+ 1 171.0679 0.1
  182.0965 C13H12N+ 1 182.0964 0.56
  183.1043 C13H13N+ 1 183.1043 0.15
  184.1121 C13H14N+ 1 184.1121 0.4
  212.1071 C14H14NO+ 1 212.107 0.69
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  83.0603 148879.3 12
  128.062 33944 2
  129.0699 60112.7 5
  143.073 495751 41
  143.0855 144435.8 12
  144.0808 72898.1 6
  153.0699 21156.8 1
  154.065 79230 6
  155.073 121637.2 10
  156.0805 30703.9 2
  167.0731 413333.1 34
  168.0809 350617.7 29
  169.0888 1341989.4 113
  170.0965 11848326 999
  171.0679 993639.6 83
  182.0965 1160963.6 97
  183.1043 102721.4 8
  184.1121 8121540.5 684
  212.1071 191680.3 16
//