ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP005239
RECORD_TITLE: (3AS-(3AALPHA,4ALPHA,6AALPHA))-DIHYDRO-3-METHYLENE-4-OCTYLFURO(3,4-B)FURAN-2,6(3H,4H)-DIONE; CI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: HISAHIRO HAGIWARA, CHEMICAL RESEARCH INSTITUTE OF NON-AQUEOUSSOLUTIONS TOHOKU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: (3AS-(3AALPHA,4ALPHA,6AALPHA))-DIHYDRO-3-METHYLENE-4-OCTYLFURO(3,4-B)FURAN-2,6(3H,4H)-DIONE
CH$NAME: (S)-AVENACIOLIDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₂O₄
CH$EXACT_MASS: 266.15181
CH$SMILES: CCCCCCCCC([H])(O1)C([H])(C(=C)2)C([H])(OC(=O)2)C(=O)1
CH$IUPAC: InChI=1S/C15H22O4/c1-3-4-5-6-7-8-9-11-12-10(2)14(16)19-13(12)15(17)18-11/h11-13H,2-9H2,1H3/t11-,12-,13-/m0/s1
CH$LINK: INCHIKEY GSTQYRQXFPSWSH-AVGNSLFASA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$INSTRUMENT_TYPE: CI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV
AC$MASS_SPECTROMETRY: REAGENT_GAS METHANE

PK$SPLASH: splash10-00lr-9030000000-63e64e2a4ee5a6283582
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  30 64.5 645
  31 39.6 396
  32 29.5 295
  33 0.97 10
  37 1.2 12
  39 12.6 126
  40 19.2 192
  42 2.54 25
  43 46.9 469
  44 2.8 28
  45 14.7 147
  46 0.11 1
  47 16.1 161
  55 6.9 69
  56 1.8 18
  57 1.03 10
  59 5.4 54
  61 4 40
  67 1.5 15
  68 0.13 1
  69 3.6 36
  71 2.5 25
  73 2.1 21
  75 0.12 1
  81 2.1 21
  82 1.1 11
  83 2.3 23
  85 0.02 0
  95 1.7 17
  96 3.1 31
  97 3.7 37
  99 0.15 2
  109 2.3 23
  110 1 10
  111 1.8 18
  113 0.26 3
  123 1.2 12
  124 1.6 16
  125 1.5 15
  127 0.11 1
  137 1.2 12
  139 1.1 11
  141 2 20
  149 0.15 2
  165 1.1 11
  175 1.2 12
  193 1.2 12
  197 0.12 1
  203 1 10
  221 8.3 83
  222 2.4 24
  223 0.13 1
  225 2.8 28
  231 1.9 19
  239 1.6 16
  249 0.46 5
  265 1.9 19
  267 99.99 999
//