ACCESSION: MSBNK-UFZ-WANA2159237762PH
RECORD_TITLE: Ondansetron; LC-ESI-ITFT; MS2; CE: 80%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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$SPLASH: splash10-00e9-0900000000-ad31e4437817aeb55e01
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0493 C3H6N+ 1 56.0495 -3.39
  67.0541 C5H7+ 1 67.0542 -1.68
  83.0604 C4H7N2+ 1 83.0604 0.43
  115.0543 C9H7+ 1 115.0542 0.59
  116.0621 C9H8+ 1 116.0621 0.2
  128.0621 C10H8+ 1 128.0621 0.15
  129.0699 C10H9+ 1 129.0699 0.03
  131.0726 C9H9N+ 1 131.073 -2.39
  142.0652 C10H8N+ 1 142.0651 0.34
  143.073 C10H9N+ 1 143.073 0.65
  143.0855 C11H11+ 1 143.0855 0.1
  144.0808 C10H10N+ 1 144.0808 0.11
  153.07 C12H9+ 1 153.0699 0.94
  154.0653 C11H8N+ 1 154.0651 0.84
  155.0732 C11H9N+ 1 155.073 1.32
  156.0809 C11H10N+ 1 156.0808 0.81
  167.0731 C12H9N+ 1 167.073 0.95
  168.081 C12H10N+ 1 168.0808 1.04
  169.0888 C12H11N+ 1 169.0886 1.04
  170.0965 C12H12N+ 1 170.0964 0.5
  171.0679 C11H9NO+ 1 171.0679 0.19
  182.0965 C13H12N+ 1 182.0964 0.56
  183.1043 C13H13N+ 1 183.1043 0.23
  184.1122 C13H14N+ 1 184.1121 0.65
  197.0843 C13H11NO+ 1 197.0835 4.12
  212.1071 C14H14NO+ 1 212.107 0.62
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  56.0493 42292.9 4
  67.0541 30664 3
  83.0604 120059.3 12
  115.0543 62056.8 6
  116.0621 58286.7 6
  128.0621 151010.9 16
  129.0699 169428 18
  131.0726 20311 2
  142.0652 94856.9 10
  143.073 1520932.9 163
  143.0855 242766.1 26
  144.0808 167203.8 17
  153.07 36950.8 3
  154.0653 184538.6 19
  155.0732 292451.2 31
  156.0809 87345.2 9
  167.0731 945839.5 101
  168.081 970859.4 104
  169.0888 2076241.2 223
  170.0965 9297946 999
  171.0679 1280370.5 137
  182.0965 1281392.9 137
  183.1043 140335.7 15
  184.1122 5262550.5 565
  197.0843 21513.1 2
  212.1071 50426.1 5
//