ACCESSION: MSBNK-UFZ-WANA215925AF82PH
RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00yi-0900000000-e4e0384d69726d108e1e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0492 C3H6N+ 1 56.0495 -4.27
  67.0542 C5H7+ 1 67.0542 -0.76
  83.0604 C4H7N2+ 1 83.0604 0.43
  115.0543 C9H7+ 1 115.0542 0.26
  116.0621 C9H8+ 1 116.0621 0.46
  128.0621 C10H8+ 1 128.0621 0.27
  129.0699 C10H9+ 1 129.0699 0.15
  131.0725 C9H9N+ 1 131.073 -3.08
  142.0651 C10H8N+ 1 142.0651 -0.09
  143.073 C10H9N+ 1 143.073 0.55
  143.0855 C11H11+ 1 143.0855 -0.01
  144.0808 C10H10N+ 1 144.0808 0.33
  153.0703 C12H9+ 1 153.0699 2.73
  154.0652 C11H8N+ 1 154.0651 0.74
  155.073 C11H9N+ 1 155.073 0.33
  156.0809 C11H10N+ 1 156.0808 0.62
  167.0731 C12H9N+ 1 167.073 0.76
  168.0809 C12H10N+ 1 168.0808 0.86
  169.0887 C12H11N+ 1 169.0886 0.49
  170.0965 C12H12N+ 1 170.0964 0.23
  171.0679 C11H9NO+ 1 171.0679 0.1
  182.0965 C13H12N+ 1 182.0964 0.31
  183.1044 C13H13N+ 1 183.1043 0.82
  184.1121 C13H14N+ 1 184.1121 0.4
  197.0832 C13H11NO+ 1 197.0835 -1.77
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  56.0492 50194.1 8
  67.0542 37503 6
  83.0604 126215.2 21
  115.0543 160037 27
  116.0621 153872.1 26
  128.0621 334348.3 57
  129.0699 357105.2 61
  131.0725 36379.8 6
  142.0651 303747.8 51
  143.073 2747773.2 469
  143.0855 233272.2 39
  144.0808 255963.4 43
  153.0703 31376.1 5
  154.0652 380324.9 65
  155.073 524353.9 89
  156.0809 112159.4 19
  167.0731 1349935.5 230
  168.0809 1822014.5 311
  169.0887 2105300.2 359
  170.0965 5843656.5 999
  171.0679 1081379.9 184
  182.0965 1056642.1 180
  183.1044 141660.5 24
  184.1121 2650612 453
  197.0832 25876.8 4
//