ACCESSION: MSBNK-Athens_Univ-AU271106
RECORD_TITLE: Ropinirole; LC-ESI-QTOF; MS2; CE: Ramp 20.2-30.3 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20.2-30.3 eV
AC$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 3.938 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$FOCUSED_ION: BASE_PEAK 261.197
MS$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$SPLASH: splash10-03di-2930000000-14209023dff2c50e23b1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0645 C3H8N+ 1 58.0651 -10.39
  72.0805 C4H10N+ 1 72.0808 -4.36
  86.0963 C5H12N+ 1 86.0964 -1.02
  87.0995 C4[13]CH12N+ 1 87.1003 -9.9
  102.1283 C6H16N+ 1 102.1277 5.18
  105.0706 C8H9+ 1 105.0699 6.55
  114.1294 C7H16N+ 1 114.1277 14.43
  117.0572 C8H7N+ 1 117.0573 -0.62
  117.0705 C9H9+ 1 117.0699 5.12
  132.0807 C9H10N+ 1 132.0808 -0.95
  133.0837 C8[13]CH10N+ 1 133.0847 -7.07
  160.0751 C10H10NO+ 1 160.0757 -3.65
  161.0784 C9[13]CH10NO+ 1 161.0796 -7.54
  261.1965 C16H25N2O+ 1 261.1961 1.29
  262.1995 C15[13]CH25N2O+ 1 262.2 -2.05
  263.2014 C14[13]C2H25N2O+ 1 263.2034 -7.44
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  58.0645 9756 7
  72.0805 134084 108
  86.0963 487608 393
  87.0995 16720 13
  102.1283 19160 15
  105.0706 7860 6
  114.1294 1237596 999
  117.0572 12476 10
  117.0705 6504 5
  132.0807 249440 201
  133.0837 19668 15
  160.0751 511220 412
  161.0784 44136 35
  261.1965 709808 572
  262.1995 145532 117
  263.2014 11580 9
//