MassBank Record: WA002826

Home Search Record Index Data Privacy Imprint


Zopiclone N-oxide; LC-ESI-Q; MS; POS; 75 V
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: WA002826
RECORD_TITLE: Zopiclone N-oxide; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (2007.08.01, 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Zopiclone N-oxide CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H17ClN6O4 CH$EXACT_MASS: 404.09998 CH$SMILES: Clc(c4)cnc(c4)N(C(=O)1)C(OC(=O)N(C3)CC[N+1](C)([O-1])C3)c(n2)c(ncc2)1 CH$IUPAC: InChI=1S/C17H17ClN6O4/c1-24(27)8-6-22(7-9-24)17(26)28-16-14-13(19-4-5-20-14)15(25)23(16)12-3-2-11(18)10-21-12/h2-5,10,16H,6-9H2,1H3 CH$LINK: CAS 43200-96-0 CH$LINK: INCHIKEY IPTIKKTXLHVRKN-UHFFFAOYSA-N CH$LINK: COMPTOX DTXSID20962959
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: RETENTION_TIME 12.010 min AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00kf-0970000000-8ab7a3c410c820018c46 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 100 129 129 101 31 31 102 8 8 112 114 114 114 35 35 116 16 16 117 8 8 120 8 8 127 39 39 129 12 12 130 255 255 132 78 78 139 192 192 141 67 67 143 999 999 144 482 482 145 35 35 146 20 20 153 55 55 155 31 31 157 47 47 159 12 12 161 8 8 163 12 12 180 31 31 181 27 27 182 31 31 190 55 55 192 16 16 205 8 8 217 948 948 218 47 47 219 357 357 220 24 24 233 12 12 235 8 8 245 423 423 246 27 27 247 137 137 248 12 12 261 161 161 262 8 8 263 94 94 264 8 8 265 12 12 405 90 90 406 8 8 407 35 35 427 8 8 //