ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006707
RECORD_TITLE: 5-HYDROXY-5-METHOXYCARBONYL-3-METHOXYCYCLOPENT-2-EN-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$NAME: 5-HYDROXY-5-METHOXYCARBONYL-3-METHOXYCYCLOPENT-2-EN-1-ONE
CH$NAME: (+)-KJELLMANIANONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₀O₅
CH$EXACT_MASS: 186.05282
CH$SMILES: COC(C1)=C([H])C(=O)C(O)1C(=O)OC
CH$IUPAC: InChI=1S/C8H10O5/c1-12-5-3-6(9)8(11,4-5)7(10)13-2/h3,11H,4H2,1-2H3/t8-/m1/s1
CH$LINK: INCHIKEY YGCFLXLGPRNGTJ-MRVPVSSYSA-N
CH$LINK: COMPTOX DTXSID50319275

AC$INSTRUMENT: HITACHI RMS-4
AC$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$SPLASH: splash10-0002-9300000000-8b9f9461e8b2c6a37838
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
  40 15.5 155
  41 15 150
  42 11.5 115
  43 3 30
  44 6.5 65
  45 9 90
  51 1.5 15
  52 0.15 2
  53 6 60
  54 3 30
  55 12.5 125
  56 0.6 6
  57 8 80
  58 4 40
  59 22 220
  60 0.25 3
  66 4 40
  67 35 350
  68 40 400
  69 6 60
  70 7 70
  71 13.5 135
  72 3 30
  73 0.25 3
  75 3 30
  77 2 20
  81 2.5 25
  82 0.2 2
  83 62.5 625
  84 17 170
  85 11.5 115
  86 0.15 2
  87 6 60
  88 3 30
  95 63.5 635
  96 0.2 2
  97 1.5 15
  98 99.99 999
  99 32 320
  100 0.4 4
  101 4 40
  102 3 30
  103 1.5 15
  109 0.6 6
  110 1.5 15
  111 7 70
  112 3 30
  113 0.5 5
  114 4 40
  115 2.5 25
  117 4 40
  119 0.15 2
  124 2 20
  125 22 220
  126 9 90
  127 7.05 71
  128 8 80
  129 6.5 65
  130 2.5 25
  133 0.3 3
  137 4 40
  138 1 10
  139 3 30
  140 0.15 2
  141 2 20
  142 1.5 15
  143 6 60
  154 0.45 5
  155 2 20
  158 8 80
  168 3 30
  170 0.7 7
  171 4.5 45
  185 2 20
  186 79.5 795
  187 9 90
//