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MassBank Record: WA001689

Diacetolol; LC-ESI-Q; MS; POS; 45 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA001689
RECORD_TITLE: Diacetolol; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Diacetolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C16H24N2O4
CH$EXACT_MASS: 308.17361
CH$SMILES: CC(C)NCC(O)COc(c1)c(C(C)=O)cc(NC(C)=O)c1
CH$IUPAC: InChI=1S/C16H24N2O4/c1-10(2)17-8-14(21)9-22-16-6-5-13(18-12(4)20)7-15(16)11(3)19/h5-7,10,14,17,21H,8-9H2,1-4H3,(H,18,20)
CH$LINK: CAS 28197-69-5
CH$LINK: INCHIKEY AWOGXJOBNAWQSF-UHFFFAOYSA-N

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 10.460 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 45 V

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

PK$SPLASH: splash10-014i-0924000000-7a5ac713db66c275ab67
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  114 16 16
  116 999 999
  117 47 47
  148 8 8
  152 8 8
  190 63 63
  191 8 8
  194 12 12
  220 8 8
  232 110 110
  233 16 16
  249 16 16
  250 8 8
  291 165 165
  292 27 27
  309 443 443
  310 67 67
  311 8 8
  331 20 20
//

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