ACCESSION: MSBNK-Waters-WA001549
RECORD_TITLE: Glafenine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Glafenine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₇ClN₂O₄
CH$EXACT_MASS: 372.08768
CH$SMILES: OCC(O)COC(=O)c(c3)c(ccc3)Nc(c2)c(c1)c(nc2)cc(Cl)c1
CH$IUPAC: InChI=1S/C19H17ClN2O4/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23/h1-9,13,23-24H,10-11H2,(H,21,22)
CH$LINK: CAS 3820-67-5
CH$LINK: INCHIKEY GWOFUCIGLDBNKM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1048546

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 12.130 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 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-001i-0190000000-84cdaff56d3d5ed9639b
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  116 47 47
  117 8 8
  118 8 8
  120 20 20
  128 27 27
  144 27 27
  157 16 16
  162 90 90
  163 149 149
  164 20 20
  165 43 43
  185 16 16
  190 39 39
  191 24 24
  199 8 8
  216 24 24
  217 63 63
  218 517 517
  219 90 90
  220 8 8
  228 20 20
  239 8 8
  245 59 59
  246 251 251
  247 43 43
  252 63 63
  253 78 78
  254 31 31
  255 27 27
  263 16 16
  280 27 27
  281 999 999
  282 176 176
  283 341 341
  284 55 55
  285 8 8
//