ACCESSION: MSBNK-Eawag-EQ364305
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00lr-0920000000-2c17f6282d1031cb4d50
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0181 C3H2N+ 1 52.0182 -1.26
  56.0495 C3H6N+ 1 56.0495 0.44
  58.0651 C3H8N+ 1 58.0651 -0.79
  61.9792 CHClN+ 1 61.9792 -0.7
  66.0338 C4H4N+ 1 66.0338 0.22
  70.0651 C4H8N+ 1 70.0651 0.2
  76.0181 C5H2N+ 1 76.0182 -0.6
  79.029 C4H3N2+ 1 79.0291 -0.56
  83.0603 C4H7N2+ 1 83.0604 -0.54
  84.0682 C4H8N2+ 1 84.0682 0.24
  84.9839 C4H2Cl+ 1 84.984 -0.99
  94.0288 C5H4NO+ 2 94.0287 0.42
  97.0397 C4H5N2O+ 2 97.0396 1.04
  97.0761 C5H9N2+ 1 97.076 0.67
  98.0839 C5H10N2+ 1 98.0838 0.31
  99.0917 C5H11N2+ 1 99.0917 0.56
  103.029 C6H3N2+ 1 103.0291 -0.63
  111.9949 C5H3ClN+ 2 111.9949 0.15
  121.0397 C6H5N2O+ 2 121.0396 0.58
  126.0106 C6H5ClN+ 2 126.0105 0.85
  127.0291 C8H3N2+ 1 127.0291 0.12
  129.0446 C8H5N2+ 1 129.0447 -0.66
  130.0055 C5H5ClNO+ 2 130.0054 0.55
  131.0478 C7H5N3+ 1 131.0478 -0.22
  136.0395 C7H6NO2+ 2 136.0393 1.36
  139.0058 C6H4ClN2+ 2 139.0058 0.34
  144.021 C6H7ClNO+ 2 144.0211 -0.19
  144.0558 C8H6N3+ 1 144.0556 1.16
  145.0397 C8H5N2O+ 2 145.0396 0.69
  152.0137 C7H5ClN2+ 2 152.0136 1
  154.0401 C9H4N3+ 1 154.04 0.5
  155.035 C8H3N4+ 2 155.0352 -1.31
  155.0478 C9H5N3+ 1 155.0478 -0.06
  156.0556 C9H6N3+ 1 156.0556 -0.09
  157.0164 C6H6ClN2O+ 2 157.0163 0.72
  163.0058 C8H4ClN2+ 2 163.0058 0.35
  164.001 C7H3ClN3+ 2 164.001 -0.13
  167.0008 C7H4ClN2O+ 2 167.0007 0.74
  171.0321 C7H8ClN2O+ 2 171.032 0.72
  172.0506 C9H6N3O+ 2 172.0505 0.36
  177.0089 C8H4ClN3+ 2 177.0088 0.36
  181.0163 C8H6ClN2O+ 2 181.0163 -0.15
  181.0509 C10H5N4+ 1 181.0509 0.37
  182.0588 C10H6N4+ 1 182.0587 0.56
  187.0377 C9H5N3O2+ 2 187.0376 0.55
  190.0167 C9H5ClN3+ 2 190.0167 0.41
  199.0615 C10H7N4O+ 2 199.0614 0.52
  208.0273 C9H7ClN3O+ 2 208.0272 0.6
  214.0488 C7H9ClN5O+ 3 214.049 -0.91
  215.012 C10H4ClN4+ 3 215.0119 0.56
  216.02 C10H5ClN4+ 3 216.0197 1.13
  217.0277 C10H6ClN4+ 3 217.0276 0.83
  245.0227 C11H6ClN4O+ 4 245.0225 0.96
PK$NUM_PEAK: 53
PK$PEAK: m/z int. rel.int.
  52.0181 219656.9 3
  56.0495 348033.3 5
  58.0651 81499.7 1
  61.9792 175728.4 2
  66.0338 225250.3 3
  70.0651 505729.4 8
  76.0181 2604790.5 41
  79.029 224045.8 3
  83.0603 150410 2
  84.0682 127897.5 2
  84.9839 379969.6 6
  94.0288 457389.2 7
  97.0397 333893.8 5
  97.0761 444284.4 7
  98.0839 498703.5 7
  99.0917 292164 4
  103.029 125285.7 1
  111.9949 8479487 134
  121.0397 349672.2 5
  126.0106 133963.7 2
  127.0291 349935.2 5
  129.0446 86611.1 1
  130.0055 62829264 999
  131.0478 113967.4 1
  136.0395 70952.4 1
  139.0058 22363218 355
  144.021 253138.8 4
  144.0558 166626.9 2
  145.0397 147533.8 2
  152.0137 397153.7 6
  154.0401 1091117.5 17
  155.035 155949.3 2
  155.0478 508292.7 8
  156.0556 417750.6 6
  157.0164 5905977 93
  163.0058 2444963.2 38
  164.001 177728.5 2
  167.0008 91120.1 1
  171.0321 242497 3
  172.0506 1392198 22
  177.0089 312049.9 4
  181.0163 355868.7 5
  181.0509 3743105.5 59
  182.0588 3001474.2 47
  187.0377 83026.5 1
  190.0167 8331976 132
  199.0615 187056.3 2
  208.0273 76267.8 1
  214.0488 307261.7 4
  215.012 115546.4 1
  216.02 99936.5 1
  217.0277 34284320 545
  245.0227 376736.7 5
//