ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009768
RECORD_TITLE: 7-((E-3,7-DIMETHYL-7-HYDROXY-4-OXO-5-YN-2-OCTENYL)OXY)-2H-1-BENZOPYRAN-2-ONE; EI-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$NAME: 7-((E-3,7-DIMETHYL-7-HYDROXY-4-OXO-5-YN-2-OCTENYL)OXY)-2H-1-BENZOPYRAN-2-ONE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₁₈O₅
CH$EXACT_MASS: 326.11542
CH$SMILES: CC(=CCOc(c1)cc(O2)c(C=CC(=O)2)c1)C(=O)C#CC(C)(C)O
CH$IUPAC: InChI=1S/C19H18O5/c1-13(16(20)8-10-19(2,3)22)9-11-23-15-6-4-14-5-7-18(21)24-17(14)12-15/h4-7,9,12,22H,11H2,1-3H3/b13-9+
CH$LINK: INCHIKEY OYKRKWYDZSRLEV-UKTHLTGXSA-N

AC$INSTRUMENT: JEOL JMS-DX-300
AC$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$SPLASH: splash10-03dl-8910000000-da2f8d15ee30682d2bc6
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
  31 2.15 22
  39 9.07 91
  41 12.26 123
  43 79.15 792
  44 1.16 12
  50 2.06 21
  51 8.75 88
  52 2.27 23
  53 20.29 203
  54 3.08 31
  55 6.39 64
  58 0.27 3
  59 7.25 73
  63 4.53 45
  65 3.92 39
  67 6.44 64
  69 8.61 86
  77 23.28 233
  78 6.66 67
  79 1.14 11
  80 1.75 18
  81 2.27 23
  82 2.47 25
  83 1.68 17
  89 5.01 50
  91 9.36 94
  93 8.73 87
  94 1.99 20
  95 5.92 59
  103 2.18 22
  104 1.7 17
  105 7.32 73
  106 2.86 29
  107 11.33 113
  108 2.45 25
  109 1.63 16
  117 2.61 26
  119 4.42 44
  121 3.13 31
  122 3.02 30
  123 3.04 30
  133 3.04 30
  134 35.27 353
  135 4.37 44
  147 4.37 44
  149 2.54 25
  159 2.4 24
  162 99.99 999
  163 17.04 170
  164 2.43 24
  165 14.64 146
  166 1.81 18
  173 9.75 98
  187 15.07 151
  188 2.06 21
  215 26.56 266
  216 4.03 40
  265 2.77 28
  267 2.77 28
  268 2.86 29
  269 1.81 18
  293 3.76 38
  308 2.33 23
  311 1.56 16
  326 7.8 78
  327 1.77 18
//