ACCESSION: MSBNK-Waters-WA001687
RECORD_TITLE: Diacetolol; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Diacetolol
CH$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 75 V, 90 V

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

PK$SPLASH: splash10-0odi-0900000000-17b2d5bdbeb4e8de59c3
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  100 51 51
  103 55 55
  105 43 43
  106 227 227
  107 20 20
  108 94 94
  109 39 39
  110 999 999
  111 43 43
  114 12 12
  115 35 35
  116 545 545
  117 43 43
  118 74 74
  119 20 20
  120 439 439
  121 8 8
  122 357 357
  130 71 71
  131 51 51
  132 74 74
  133 55 55
  134 200 200
  135 20 20
  136 118 118
  142 8 8
  143 8 8
  144 27 27
  145 8 8
  146 27 27
  147 12 12
  148 337 337
  149 12 12
  150 157 157
  151 27 27
  152 615 615
  153 35 35
  160 157 157
  161 20 20
  162 8 8
  164 43 43
  172 12 12
  174 12 12
  178 16 16
  188 8 8
  190 90 90
  191 12 12
  194 31 31
  202 39 39
  206 24 24
  232 8 8
  309 404 404
  310 35 35
  331 35 35
//