ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000783
RECORD_TITLE: 5-ACETOXYIMINO-3,7-DIMETHYLCYCLOHEPTA-3,6-DIENE-1,2-DIONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: ITO S, DEPT. OF CHEM., TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: 5-ACETOXYIMINO-3,7-DIMETHYLCYCLOHEPTA-3,6-DIENE-1,2-DIONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₁NO₄
CH$EXACT_MASS: 221.06881
CH$SMILES: CC(=O)ON=C(C=1)C=C(C)C(=O)C(=O)C(C)1
CH$IUPAC: InChI=1S/C11H11NO4/c1-6-4-9(12-16-8(3)13)5-7(2)11(15)10(6)14/h4-5H,1-3H3
CH$LINK: INCHIKEY WSVOYBYRCFSTRY-UHFFFAOYSA-N

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 25 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0006-9800000000-631aded23e2ca2bc39f5
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  41 18 180
  42 10 100
  43 99.99 999
  44 0.95 10
  45 11 110
  51 8 80
  52 12 120
  53 1.15 12
  54 5 50
  55 5.5 55
  57 3.5 35
  60 0.7 7
  64 6 60
  65 20.5 205
  66 40.5 405
  67 2.7 27
  68 12 120
  69 6 60
  73 4 40
  77 2.2 22
  78 9 90
  79 24.5 245
  80 17 170
  81 0.5 5
  83 4 40
  85 4.5 45
  91 37 370
  92 1.6 16
  93 15.5 155
  94 41.5 415
  95 7 70
  96 0.5 5
  104 5 50
  105 11 110
  106 35 350
  107 3.5 35
  108 15.5 155
  109 4 40
  112 18 180
  113 0.6 6
  120 26.5 265
  121 11.5 115
  122 6 60
  123 0.75 8
  132 4.5 45
  133 11 110
  134 52.5 525
  135 2.3 23
  136 22.5 225
  137 5 50
  139 3.5 35
  149 0.6 6
  150 5 50
  151 65.5 655
  152 7 70
  161 0.9 9
  162 23 230
  163 7.5 75
  164 4.5 45
  178 0.45 5
  179 49.5 495
  180 7 70
  193 4.5 45
  221 3 30
//