ACCESSION: MSBNK-Eawag-EQ364307
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-003r-5900000000-46755df8b5cfb7f46bf9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 -0.43
  51.023 C4H3+ 1 51.0229 0.46
  52.0182 C3H2N+ 1 52.0182 1.05
  53.0022 C3HO+ 1 53.0022 0.92
  56.0495 C3H6N+ 1 56.0495 0.79
  60.984 C2H2Cl+ 1 60.984 0.59
  61.9792 CHClN+ 1 61.9792 0.43
  65.0022 C4HO+ 1 65.0022 -0.02
  66.0338 C4H4N+ 1 66.0338 0.22
  70.0651 C4H8N+ 1 70.0651 0.2
  75.0104 C5HN+ 1 75.0104 -0.01
  76.0181 C5H2N+ 1 76.0182 -0.47
  77.0259 C5H3N+ 1 77.026 -0.79
  78.0338 C5H4N+ 1 78.0338 -0.33
  79.0291 C4H3N2+ 1 79.0291 -0.06
  80.037 C4H4N2+ 1 80.0369 0.88
  83.0604 C4H7N2+ 1 83.0604 0.06
  84.984 C4H2Cl+ 1 84.984 0.19
  94.0288 C5H4NO+ 2 94.0287 0.32
  97.0397 C4H5N2O+ 2 97.0396 1.04
  97.0761 C5H9N2+ 1 97.076 0.36
  100.0182 C7H2N+ 1 100.0182 -0.05
  101.0261 C7H3N+ 1 101.026 0.79
  103.0291 C6H3N2+ 1 103.0291 0.25
  104.0368 C6H4N2+ 1 104.0369 -0.86
  105.0448 C6H5N2+ 1 105.0447 0.43
  111.9949 C5H3ClN+ 2 111.9949 0.24
  118.0288 C7H4NO+ 2 118.0287 0.25
  121.0397 C6H5N2O+ 2 121.0396 0.58
  126.0107 C6H5ClN+ 1 126.0105 1.4
  127.0292 C8H3N2+ 1 127.0291 0.75
  128.0371 C8H4N2+ 1 128.0369 1.33
  130.0055 C5H5ClNO+ 2 130.0054 0.55
  131.048 C7H5N3+ 1 131.0478 1.77
  135.9951 C7H3ClN+ 1 135.9949 1.59
  136.0268 C6H4N2O2+ 2 136.0267 0.67
  136.9902 C6H2ClN2+ 1 136.9901 0.5
  139.0058 C6H4ClN2+ 2 139.0058 0.27
  144.0212 C6H7ClNO+ 2 144.0211 0.92
  145.0397 C8H5N2O+ 2 145.0396 0.35
  148.0506 C7H6N3O+ 2 148.0505 0.62
  154.0055 C7H5ClNO+ 2 154.0054 0.66
  154.0401 C9H4N3+ 1 154.04 1.02
  155.0351 C8H3N4+ 2 155.0352 -0.53
  155.0478 C9H5N3+ 1 155.0478 -0.31
  156.0556 C9H6N3+ 1 156.0556 -0.28
  157.0164 C6H6ClN2O+ 2 157.0163 0.59
  163.0058 C8H4ClN2+ 2 163.0058 0.48
  164.0008 C7H3ClN3+ 2 164.001 -1.23
  172.0505 C9H6N3O+ 2 172.0505 -0.22
  181.0509 C10H5N4+ 2 181.0509 0.1
  182.0587 C10H6N4+ 2 182.0587 -0.04
  187.0378 C9H5N3O2+ 2 187.0376 0.71
  190.0168 C9H5ClN3+ 2 190.0167 0.89
  217.0276 C10H6ClN4+ 3 217.0276 0.37
PK$NUM_PEAK: 55
PK$PEAK: m/z int. rel.int.
  50.0151 427405.9 8
  51.023 128634 2
  52.0182 748580 14
  53.0022 295827.9 5
  56.0495 312257.8 6
  60.984 190557.6 3
  61.9792 2600631 50
  65.0022 122498 2
  66.0338 1633817.6 31
  70.0651 148289.7 2
  75.0104 1686804.2 32
  76.0181 34921176 675
  77.0259 245537.1 4
  78.0338 133889.2 2
  79.0291 175305.5 3
  80.037 68375.5 1
  83.0604 144105.2 2
  84.984 4097236.2 79
  94.0288 836255.6 16
  97.0397 317841.3 6
  97.0761 87830.5 1
  100.0182 1302026.4 25
  101.0261 236088.5 4
  103.0291 775078 14
  104.0368 165346 3
  105.0448 74123.6 1
  111.9949 24332434 470
  118.0288 298118.8 5
  121.0397 560167.3 10
  126.0107 85361.5 1
  127.0292 1309408.4 25
  128.0371 507102.2 9
  130.0055 51644320 999
  131.048 78115.1 1
  135.9951 193864.9 3
  136.0268 94019 1
  136.9902 110068.9 2
  139.0058 2237752.2 43
  144.0212 244631.1 4
  145.0397 165503.2 3
  148.0506 120683.7 2
  154.0055 91198.3 1
  154.0401 435608.2 8
  155.0351 162877.5 3
  155.0478 413335 7
  156.0556 102508 1
  157.0164 85676.5 1
  163.0058 453952.8 8
  164.0008 192570.3 3
  172.0505 197065.9 3
  181.0509 617220.4 11
  182.0587 203168.9 3
  187.0378 81394.5 1
  190.0168 321805.1 6
  217.0276 159523.1 3
//