ACCESSION: MSBNK-Eawag-EQ364306
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$SPLASH: splash10-001i-0900000000-c0f92aba9374337ff737
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  52.0182 C3H2N+ 1 52.0182 0.28
  53.0022 C3HO+ 1 53.0022 0.36
  56.0495 C3H6N+ 1 56.0495 0.44
  58.0651 C3H8N+ 1 58.0651 -0.1
  61.9792 CHClN+ 1 61.9792 0.43
  66.0338 C4H4N+ 1 66.0338 0.22
  70.0651 C4H8N+ 1 70.0651 0.06
  75.0103 C5HN+ 1 75.0104 -0.94
  76.0182 C5H2N+ 1 76.0182 -0.34
  77.026 C5H3N+ 1 77.026 -0.53
  78.0338 C5H4N+ 1 78.0338 -0.33
  79.029 C4H3N2+ 1 79.0291 -0.44
  83.0604 C4H7N2+ 1 83.0604 0.18
  84.0683 C4H8N2+ 1 84.0682 0.84
  84.984 C4H2Cl+ 1 84.984 0.19
  94.0288 C5H4NO+ 2 94.0287 0.42
  97.0397 C4H5N2O+ 2 97.0396 0.94
  97.076 C5H9N2+ 1 97.076 0.16
  98.0839 C5H10N2+ 1 98.0838 0.21
  99.0917 C5H11N2+ 1 99.0917 0.66
  100.0182 C7H2N+ 1 100.0182 0.05
  103.029 C6H3N2+ 1 103.0291 -0.43
  104.0368 C6H4N2+ 1 104.0369 -1.25
  111.9949 C5H3ClN+ 2 111.9949 0.24
  121.0397 C6H5N2O+ 2 121.0396 0.67
  126.0107 C6H5ClN+ 1 126.0105 1.4
  127.0291 C8H3N2+ 1 127.0291 0.52
  128.037 C8H4N2+ 1 128.0369 0.86
  129.0449 C8H5N2+ 1 129.0447 1.13
  130.0055 C5H5ClNO+ 2 130.0054 0.48
  131.048 C7H5N3+ 1 131.0478 1.31
  135.995 C7H3ClN+ 2 135.9949 0.93
  136.0394 C7H6NO2+ 2 136.0393 0.77
  139.0058 C6H4ClN2+ 2 139.0058 0.34
  144.0212 C6H7ClNO+ 2 144.0211 0.64
  144.0557 C8H6N3+ 1 144.0556 0.6
  145.0396 C8H5N2O+ 2 145.0396 -0.34
  148.0507 C7H6N3O+ 2 148.0505 1.09
  152.0137 C7H5ClN2+ 2 152.0136 0.87
  154.0055 C7H5ClNO+ 2 154.0054 0.86
  154.04 C9H4N3+ 1 154.04 0.3
  155.0352 C8H3N4+ 1 155.0352 -0.4
  155.0478 C9H5N3+ 1 155.0478 0.14
  156.0556 C9H6N3+ 1 156.0556 -0.09
  157.0164 C6H6ClN2O+ 2 157.0163 0.72
  163.0058 C8H4ClN2+ 2 163.0058 0.29
  164.001 C7H3ClN3+ 2 164.001 0.05
  171.0321 C7H8ClN2O+ 2 171.032 0.54
  172.0506 C9H6N3O+ 2 172.0505 0.36
  177.0089 C8H4ClN3+ 2 177.0088 0.25
  181.0165 C8H6ClN2O+ 2 181.0163 0.9
  181.0509 C10H5N4+ 2 181.0509 0.21
  182.0588 C10H6N4+ 1 182.0587 0.51
  187.0376 C9H5N3O2+ 2 187.0376 -0.42
  190.0167 C9H5ClN3+ 2 190.0167 0.41
  217.0277 C10H6ClN4+ 3 217.0276 0.87
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  50.0151 112760.6 1
  52.0182 328574 3
  53.0022 102490.8 1
  56.0495 371222.1 4
  58.0651 113285.8 1
  61.9792 547926.4 6
  66.0338 513412.4 5
  70.0651 420183.6 4
  75.0103 243533.4 2
  76.0182 8991261 103
  77.026 90609.3 1
  78.0338 102949.8 1
  79.029 263827.9 3
  83.0604 204917.5 2
  84.0683 127385.5 1
  84.984 943749.2 10
  94.0288 624987.4 7
  97.0397 669336.6 7
  97.076 321658.1 3
  98.0839 253550.7 2
  99.0917 116111.2 1
  100.0182 355209.6 4
  103.029 483207.4 5
  104.0368 157820.5 1
  111.9949 16019651 184
  121.0397 889831.5 10
  126.0107 269834.8 3
  127.0291 1324297.9 15
  128.037 275061.1 3
  129.0449 116516.2 1
  130.0055 86542376 999
  131.048 241011.1 2
  135.995 150928.3 1
  136.0394 95490 1
  139.0058 12757694 147
  144.0212 411932.6 4
  144.0557 194724.2 2
  145.0396 264821.6 3
  148.0507 312981.6 3
  152.0137 357017.3 4
  154.0055 127600.7 1
  154.04 1562277.4 18
  155.0352 328102.4 3
  155.0478 1203727.4 13
  156.0556 358406.8 4
  157.0164 1991346.5 22
  163.0058 2576787 29
  164.001 297094.9 3
  171.0321 103177.8 1
  172.0506 1830265.4 21
  177.0089 283907.1 3
  181.0165 387517.3 4
  181.0509 2669687.5 30
  182.0588 2540369.8 29
  187.0376 218427.9 2
  190.0167 4922636.5 56
  217.0277 8327868 96
//