ACCESSION: MSBNK-Waters-WA001554
RECORD_TITLE: Glafenine; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-00di-0049100000-36664aabcbe312720b0b
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  111 27 27
  119 16 16
  123 8 8
  137 24 24
  138 12 12
  165 16 16
  173 8 8
  213 16 16
  279 27 27
  297 486 486
  298 82 82
  299 184 184
  300 20 20
  371 999 999
  372 219 219
  373 396 396
  374 67 67
  375 16 16
  399 8 8
  407 106 106
  408 16 16
  409 67 67
  410 16 16
  411 12 12
  417 8 8
//