MassBank Record: AU157906

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Zopiclone; LC-ESI-QTOF; MS2; CE: RAMP 23.4-35.1 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU157906
RECORD_TITLE: Zopiclone; LC-ESI-QTOF; MS2; CE: RAMP 23.4-35.1 eV; R=35000; [M+H]+
DATE: 2016.02.29
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1579

CH$NAME: Zopiclone CH$NAME: zopiclone CH$NAME: [6-(5-chloropyridin-2-yl)-5-oxo-7H-pyrrolo[3,4-b]pyrazin-7-yl] 4-methylpiperazine-1-carboxylate CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C17H17ClN6O3 CH$EXACT_MASS: 388.1050661 CH$SMILES: CN1CCN(CC1)C(=O)OC2c3c(nccn3)C(=O)N2c4ccc(cn4)Cl CH$IUPAC: InChI=1S/C17H17ClN6O3/c1-22-6-8-23(9-7-22)17(26)27-16-14-13(19-4-5-20-14)15(25)24(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-80-2 CH$LINK: CHEBI 32315 CH$LINK: KEGG D01372 CH$LINK: PUBCHEM CID:5735 CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 5533 CH$LINK: COMPTOX DTXSID4041155
AC$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 23.4-35.1 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$CHROMATOGRAPHY: RETENTION_TIME 5.092 min AC$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 389.1127 MS$FOCUSED_ION: PRECURSOR_M/Z 389.1123 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: WHOLE RMassBank 1.99.10
PK$SPLASH: splash10-00kb-0090000000-9d80e08080f406848221 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.0844 C5H10N2+ 2 98.0838 5.21 99.092 C5H11N2+ 2 99.0917 2.96 130.0054 C5H5ClNO+ 4 130.0054 -0.3 139.0048 C9HNO+ 4 139.0053 -3.24 143.0805 CH12ClN6+ 5 143.0806 -1.19 157.016 C9H3NO2+ 5 157.0158 1.36 217.0277 C10H6ClN4+ 8 217.0276 0.58 219.0245 C7H3N6O3+ 4 219.0261 -7.32 220.0275 C6[13]CH3N6O3+ 1 220.03 -11.63 245.0222 C11H6ClN4O+ 6 245.0225 -0.98 246.0247 C17H7Cl+ 7 246.0231 6.4 247.0187 C16H6ClN+ 6 247.0183 1.64 248.0214 C14H4N2O3+ 7 248.0216 -1.16 263.0334 C11H8ClN4O2+ 6 263.033 1.31 265.0314 C16H8ClNO+ 8 265.0289 9.57 266.0326 C15[13]CH8ClNO+ 1 266.0328 -0.82 345.1245 C16H18ClN6O+ 1 345.1225 5.74 347.1208 C16H18[37]ClN6O+ 1 347.1201 1.89 PK$NUM_PEAK: 18 PK$PEAK: m/z int. rel.int. 98.0844 3824 13 99.092 5844 20 130.0054 2144 7 139.0048 8404 30 143.0805 6340 22 157.016 6508 23 217.0277 149536 537 219.0245 39988 143 220.0275 1936 6 245.0222 278044 999 246.0247 42100 151 247.0187 85732 308 248.0214 6496 23 263.0334 142184 510 265.0314 61264 220 266.0326 6216 22 345.1245 3884 13 347.1208 1744 6 //