ACCESSION: MSBNK-Eawag-EQ364302
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0002-0090000000-397a508c11f66c161327
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  84.0683 C4H8N2+ 1 84.0682 0.6
  97.0761 C5H9N2+ 1 97.076 0.67
  98.0839 C5H10N2+ 1 98.0838 0.31
  99.0917 C5H11N2+ 1 99.0917 0.25
  111.9949 C5H3ClN+ 2 111.9949 0.15
  143.0816 C6H11N2O2+ 2 143.0815 0.67
  174.0661 C9H8N3O+ 2 174.0662 -0.45
  217.0277 C10H6ClN4+ 3 217.0276 0.74
  217.1085 C11H13N4O+ 2 217.1084 0.43
  245.0226 C11H6ClN4O+ 3 245.0225 0.39
  247.0381 C11H8ClN4O+ 3 247.0381 0.02
  263.0332 C11H8ClN4O2+ 3 263.033 0.5
  277.0487 C12H10ClN4O2+ 3 277.0487 0.07
  345.1227 C16H18ClN6O+ 1 345.1225 0.63
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  84.0683 155631.8 1
  97.0761 171649.5 1
  98.0839 1910766.6 12
  99.0917 3060773 20
  111.9949 1179211.1 7
  143.0816 2334637.2 15
  174.0661 164032.8 1
  217.0277 8407851 56
  217.1085 1817883.6 12
  245.0226 147562528 999
  247.0381 2535770 17
  263.0332 14409436 97
  277.0487 1598020.5 10
  345.1227 1200393.8 8
//