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MassBank Record: WA001688

Diacetolol; LC-ESI-Q; MS; POS; 60 V

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

ACCESSION: WA001688
RECORD_TITLE: Diacetolol; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-014i-0900000000-62222fe5a24c84ad24e5
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  100 16 16
  110 47 47
  114 20 20
  116 999 999
  117 51 51
  120 39 39
  122 20 20
  130 8 8
  131 8 8
  134 20 20
  136 12 12
  148 106 106
  149 12 12
  150 31 31
  152 161 161
  153 8 8
  160 35 35
  164 16 16
  172 8 8
  176 8 8
  178 8 8
  188 8 8
  190 145 145
  191 16 16
  192 8 8
  194 39 39
  202 20 20
  206 8 8
  216 8 8
  220 12 12
  232 55 55
  291 24 24
  309 106 106
  310 8 8
  331 16 16
//

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