ACCESSION: MSBNK-Athens_Univ-AU274606
RECORD_TITLE: Ondansetron; LC-ESI-QTOF; MS2; CE: Ramp 21.4-32.1 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2746
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$EXACT_MASS: 293.1528122
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.4-32.1 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.909 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 294.1601
MS$FOCUSED_ION: PRECURSOR_M/Z 294.1601
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-00ec-0960000000-a4a2e68ae433f38381ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0598 C4H7N2+ 1 83.0604 -6.34
143.0717 C10H9N+ 1 143.073 -8.95
167.0713 C12H9N+ 1 167.073 -9.92
168.0792 C12H10N+ 1 168.0808 -9.36
169.0874 C12H11N+ 1 169.0886 -7.32
170.0956 C12H12N+ 1 170.0964 -5.12
171.0667 C11H9NO+ 1 171.0679 -6.86
171.0987 C11[13]CH12N+ 1 171.1003 -9.35
172.1018 C10[13]C2H12N+ 1 172.1037 -11.04
182.0952 C13H12N+ 1 182.0964 -6.74
183.0996 C12[13]CH12N+ 1 183.1003 -4.06
184.1111 C13H14N+ 1 184.1121 -5.22
185.1145 C12[13]CH14N+ 1 185.116 -7.82
186.1173 C11[13]C2H14N+ 1 186.1193 -10.7
212.1063 C14H14NO+ 1 212.107 -3.44
213.1091 C13[13]CH14NO+ 1 213.1109 -8.35
294.1601 C18H20N3O+ 1 294.1601 -0.03
295.1633 C17[13]CH20N3O+ 1 295.164 -2.34
296.1659 C16[13]C2H20N3O+ 1 296.1673 -5.05
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
83.0598 18980 24
143.0717 6964 8
167.0713 12740 16
168.0792 15844 20
169.0874 29256 37
170.0956 777296 999
171.0667 15076 19
171.0987 104812 134
172.1018 4692 6
182.0952 34516 44
183.0996 5248 6
184.1111 656516 843
185.1145 79264 101
186.1173 4452 5
212.1063 363848 467
213.1091 50840 65
294.1601 665820 855
295.1633 179236 230
296.1659 15516 19
//
