ACCESSION: MSBNK-Eawag-EQ364309
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 180; 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 180 (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: splash10-004i-9000000000-87365fa01fb0854897ca
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.17
51.0104 C3HN+ 1 51.0104 0.78
51.023 C4H3+ 1 51.0229 1.24
52.0182 C3H2N+ 1 52.0182 1.24
53.0022 C3HO+ 1 53.0022 0.55
56.0495 C3H6N+ 1 56.0495 0.44
60.984 C2H2Cl+ 1 60.984 0.59
61.9792 CHClN+ 1 61.9792 0.59
64.0182 C4H2N+ 1 64.0182 -0.4
65.0022 C4HO+ 1 65.0022 0.45
66.0339 C4H4N+ 1 66.0338 0.37
74.0152 C6H2+ 1 74.0151 1.06
75.0104 C5HN+ 1 75.0104 0.13
76.0181 C5H2N+ 1 76.0182 -0.6
77.0134 C4HN2+ 1 77.0134 -0.45
77.026 C5H3N+ 1 77.026 -0.4
84.984 C4H2Cl+ 1 84.984 0.3
85.9792 C3HClN+ 1 85.9792 -0.27
94.0288 C5H4NO+ 2 94.0287 0.42
99.0104 C7HN+ 1 99.0104 0.4
100.0182 C7H2N+ 1 100.0182 0.35
101.0134 C6HN2+ 1 101.0134 -0.14
101.0261 C7H3N+ 1 101.026 1.28
103.0291 C6H3N2+ 1 103.0291 0.44
104.0369 C6H4N2+ 1 104.0369 0.2
109.9793 C5HClN+ 1 109.9792 1.34
111.9949 C5H3ClN+ 2 111.9949 0.42
118.0288 C7H4NO+ 2 118.0287 0.08
130.0055 C5H5ClNO+ 2 130.0054 0.79
136.027 C6H4N2O2+ 2 136.0267 1.77
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
50.0152 2670019 45
51.0104 67936.6 1
51.023 139989.2 2
52.0182 1083551.1 18
53.0022 387979.7 6
56.0495 174848.9 2
60.984 1183190.9 20
61.9792 6129673.5 103
64.0182 71174.6 1
65.0022 1766708.4 29
66.0339 801598.9 13
74.0152 220378 3
75.0104 14194921 240
76.0181 59073468 999
77.0134 308735.4 5
77.026 550404.8 9
84.984 8685176 146
85.9792 164287.5 2
94.0288 325902.6 5
99.0104 431870.8 7
100.0182 675311.8 11
101.0134 76487.5 1
101.0261 78706.9 1
103.0291 110150.2 1
104.0369 74198.2 1
109.9793 68710 1
111.9949 4388995 74
118.0288 75631 1
130.0055 2557993 43
136.027 79820 1
//
