ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006676
RECORD_TITLE: 3-METHOXY-2,6-DIMETHYL-(6R)-((2R)-2-METHYLBUTYRYLOXY)-5-(4-NITROBENZOYLOXY)-2,4-CYCLOHEXADIEN-1-ONE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
LICENSE: CC BY-NC-SA
CH$NAME: 3-METHOXY-2,6-DIMETHYL-(6R)-((2R)-2-METHYLBUTYRYLOXY)-5-(4-NITROBENZOYLOXY)-2,4-CYCLOHEXADIEN-1-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C21H23NO8
CH$EXACT_MASS: 417.14237
CH$SMILES: CCC([H])(C)C(=O)OC(C)(C(=O)1)C(OC(=O)c(c2)ccc([N+1]([O-1])=O)c2)=CC(OC)=C(C)1
CH$IUPAC: InChI=1S/C21H23NO8/c1-6-12(2)19(24)30-21(4)17(11-16(28-5)13(3)18(21)23)29-20(25)14-7-9-15(10-8-14)22(26)27/h7-12H,6H2,1-5H3/t12-,21-/m1/s1
CH$LINK: INCHIKEY HLJRNTPUJKILLB-XUSGNXJCSA-N
AC$INSTRUMENT: JEOL JMS-D-300
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-052f-9300000000-7995ffc18551f6e3e14e
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  40 65 650
  41 27.5 275
  42 4 40
  43 2.95 30
  44 58.5 585
  45 4 40
  55 7.5 75
  56 0.7 7
  57 99.99 999
  58 4 40
  69 8 80
  74 2.2 22
  78 7 70
  83 4 40
  85 35.5 355
  87 0.6 6
  104 8.5 85
  120 4.5 45
  127 8.5 85
  128 0.4 4
  139 8 80
  140 6.5 65
  141 6 60
  142 0.65 7
  150 29 290
  151 5 50
  154 3.5 35
  157 1.75 18
  166 12.5 125
  167 4.5 45
  168 3.5 35
  183 0.7 7
  184 7.5 75
  251 2 20
  317 3.5 35
  333 0.45 5
  417 1 10
//
