ACCESSION: MSBNK-Athens_Univ-AU271105
RECORD_TITLE: Ropinirole; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 3.916 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$FOCUSED_ION: BASE_PEAK 261.1965
MS$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$SPLASH: splash10-001i-0900000000-7c1d02e669066bbfdef0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.1265 C7H16N+ 1 114.1277 -10.7
  115.0537 C9H7+ 1 115.0542 -5.01
  116.0565 C8[13]CH7+ 1 116.0581 -14.27
  117.0566 C8H7N+ 1 117.0573 -5.95
  118.0599 C7[13]CH7N+ 1 118.0612 -10.89
  130.064 C9H8N+ 1 130.0651 -8.52
  131.0714 C9H9N+ 1 131.073 -11.88
  132.0798 C9H10N+ 1 132.0808 -7.61
  133.0826 C8[13]CH10N+ 1 133.0847 -15.42
  142.0641 C10H8N+ 1 142.0651 -7.14
  145.0508 C9H7NO+ 1 145.0522 -10.04
  160.0743 C10H10NO+ 1 160.0757 -8.7
  161.0776 C9[13]CH10NO+ 1 161.0796 -12.68
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  114.1265 4044 6
  115.0537 59632 92
  116.0565 8956 13
  117.0566 155832 240
  118.0599 18196 28
  130.064 89500 138
  131.0714 56676 87
  132.0798 647436 999
  133.0826 48568 74
  142.0641 6560 10
  145.0508 4180 6
  160.0743 61404 94
  161.0776 6620 10
//