ACCESSION: MSBNK-Eawag-EQ364301
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3643

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$EXACT_MASS: 388.10507
CH$SMILES: CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)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: PUBCHEM CID:5735
CH$LINK: INCHIKEY GBBSUAFBMRNDJC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5533
CH$LINK: COMPTOX DTXSID4041155

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 389.1117
MS$FOCUSED_ION: PRECURSOR_M/Z 389.1123
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6

PK$SPLASH: splash10-0002-0092000000-977d45f9a516242be80f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  98.0835 C5H10N2+ 1 98.0838 -3.46
  99.0917 C5H11N2+ 1 99.0917 0.25
  111.9949 C5H3ClN+ 1 111.9949 0.69
  139.0059 C6H4ClN2+ 2 139.0058 1.14
  143.0816 C6H11N2O2+ 2 143.0815 0.67
  217.1085 C11H13N4O+ 2 217.1084 0.7
  245.0226 C11H6ClN4O+ 3 245.0225 0.47
  247.0381 C11H8ClN4O+ 3 247.0381 0.06
  263.0332 C11H8ClN4O2+ 3 263.033 0.5
  277.0487 C12H10ClN4O2+ 3 277.0487 -0.03
  345.1227 C16H18ClN6O+ 1 345.1225 0.54
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  98.0835 173896.8 1
  99.0917 4995525 48
  111.9949 736471.9 7
  139.0059 519663.8 5
  143.0816 3858518.5 37
  217.1085 1086151.5 10
  245.0226 102559696 999
  247.0381 2512844.5 24
  263.0332 10360102 100
  277.0487 1166282.4 11
  345.1227 26821540 261
//