ACCESSION: MSBNK-Eawag-EQ364308
RECORD_TITLE: Zopiclone; LC-ESI-QFT; MS2; CE: 150; 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 150 (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-9300000000-091d5434bc674d5bf9a4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.77
51.0103 C3HN+ 1 51.0104 -1.19
51.0229 C4H3+ 1 51.0229 -0.13
52.0182 C3H2N+ 1 52.0182 0.86
53.0022 C3HO+ 1 53.0022 0.73
56.0495 C3H6N+ 1 56.0495 0.79
60.984 C2H2Cl+ 1 60.984 0.26
61.9792 CHClN+ 1 61.9792 0.59
64.0182 C4H2N+ 1 64.0182 0.23
65.0022 C4HO+ 1 65.0022 0.45
66.0338 C4H4N+ 1 66.0338 0.22
74.0152 C6H2+ 1 74.0151 1.47
75.0104 C5HN+ 1 75.0104 0.26
76.0181 C5H2N+ 1 76.0182 -0.6
77.0134 C4HN2+ 1 77.0134 -0.45
77.0259 C5H3N+ 1 77.026 -0.79
78.0338 C5H4N+ 1 78.0338 -0.46
83.0603 C4H7N2+ 1 83.0604 -0.54
84.984 C4H2Cl+ 1 84.984 0.19
85.9792 C3HClN+ 1 85.9792 0.55
91.0417 C6H5N+ 1 91.0417 0.54
94.0288 C5H4NO+ 2 94.0287 0.42
99.0105 C7HN+ 1 99.0104 1.31
100.0182 C7H2N+ 1 100.0182 0.25
101.0134 C6HN2+ 1 101.0134 -0.34
101.026 C7H3N+ 1 101.026 0.39
103.0291 C6H3N2+ 1 103.0291 0.64
104.0368 C6H4N2+ 1 104.0369 -0.57
108.0444 C6H6NO+ 2 108.0444 0.37
109.9793 C5HClN+ 1 109.9792 0.88
111.9949 C5H3ClN+ 2 111.9949 0.42
118.0289 C7H4NO+ 2 118.0287 1.02
121.0397 C6H5N2O+ 2 121.0396 0.25
127.0292 C8H3N2+ 1 127.0291 0.75
128.037 C8H4N2+ 1 128.0369 0.86
130.0055 C5H5ClNO+ 2 130.0054 0.79
136.0267 C6H4N2O2+ 2 136.0267 -0.21
139.0057 C6H4ClN2+ 2 139.0058 -0.66
154.0401 C9H4N3+ 1 154.04 0.5
163.006 C8H4ClN2+ 2 163.0058 1.7
181.0509 C10H5N4+ 2 181.0509 0.1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
50.0151 970673.5 15
51.0103 79936 1
51.0229 141740.4 2
52.0182 886881.8 13
53.0022 408099.9 6
56.0495 203134.2 3
60.984 712308 11
61.9792 5487070 85
64.0182 93094.8 1
65.0022 566298.8 8
66.0338 1575412.4 24
74.0152 158623.6 2
75.0104 6337550.5 98
76.0181 64097864 999
77.0134 161529.9 2
77.0259 496955.6 7
78.0338 85310.6 1
83.0603 119701.2 1
84.984 8410569 131
85.9792 110936.6 1
91.0417 69050.6 1
94.0288 716455.7 11
99.0105 186815.2 2
100.0182 1259294.8 19
101.0134 141532 2
101.026 349085.2 5
103.0291 381086.9 5
104.0368 153499.1 2
108.0444 75613.9 1
109.9793 127707.1 1
111.9949 15727276 245
118.0289 136248.7 2
121.0397 116915.1 1
127.0292 323479.2 5
128.037 175061.4 2
130.0055 15463900 241
136.0267 126770.8 1
139.0057 208303 3
154.0401 132208.3 2
163.006 71605.1 1
181.0509 107175.6 1
//
