MassBank Record: MSBNK-Athens_Univ-AU271103
ACCESSION: MSBNK-Athens_Univ-AU271103
RECORD_TITLE: Ropinirole; LC-ESI-QTOF; MS2; CE: 30 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 2711
CH$NAME: Ropinirole
CH$NAME: 4-[2-(dipropylamino)ethyl]-1,3-dihydroindol-2-one
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H24N2O
CH$EXACT_MASS: 260.1888634
CH$SMILES: CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1
CH$IUPAC: InChI=1S/C16H24N2O/c1-3-9-18(10-4-2)11-8-13-6-5-7-15-14(13)12-16(19)17-15/h5-7H,3-4,8-12H2,1-2H3,(H,17,19)
CH$LINK: CAS
91374-21-9
CH$LINK: CHEBI
8888
CH$LINK: KEGG
D08489
CH$LINK: PUBCHEM
CID:5095
CH$LINK: INCHIKEY
UHSKFQJFRQCDBE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
4916
CH$LINK: COMPTOX
DTXSID8045195
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 3.953 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$FOCUSED_ION: BASE_PEAK 261.1974
MS$FOCUSED_ION: PRECURSOR_M/Z 261.1961
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: splash10-03e9-0900000000-2d577fdd455612da7042
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
114.1274 C7H16N+ 1 114.1277 -2.67
115.0536 C9H7+ 1 115.0542 -5.13
115.1302 C6[13]CH16N+ 1 115.1316 -12.46
117.0568 C8H7N+ 1 117.0573 -4.59
117.0682 C9H9+ 1 117.0699 -14.54
130.0642 C9H8N+ 1 130.0651 -7.44
131.0715 C9H9N+ 1 131.073 -11.22
132.08 C9H10N+ 1 132.0808 -5.69
133.0832 C8[13]CH10N+ 1 133.0847 -11
160.0748 C10H10NO+ 1 160.0757 -5.55
161.0779 C9[13]CH10NO+ 1 161.0796 -10.39
261.1958 C16H25N2O+ 1 261.1961 -1.35
262.199 C15[13]CH25N2O+ 1 262.2 -4.03
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
114.1274 142724 112
115.0536 13804 10
115.1302 17520 13
117.0568 33576 26
117.0682 7400 5
130.0642 12812 10
131.0715 9756 7
132.08 724524 570
133.0832 53596 42
160.0748 1268968 999
161.0779 94288 74
261.1958 68152 53
262.199 12540 9
//