ACCESSION: MSBNK-Athens_Univ-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
//