ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010954
RECORD_TITLE: BIS(2-HYDROXY-6-(2-HYDROXYETHOXY)-5-OXO-1,3,6-CYCLOHEPTATRIENYL)METHANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAKESHITA H, INST. OF ADVANCED MATERIAL STUDY KYUSHU UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: BIS(2-HYDROXY-6-(2-HYDROXYETHOXY)-5-OXO-1,3,6-CYCLOHEPTATRIENYL)METHANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₉H₂₀O₈
CH$EXACT_MASS: 376.11582
CH$SMILES: OCCOC(C(=O)2)=CC(=C(O)C=C2)CC(C=1)=C(O)C=CC(=O)C(OCCO)1
CH$IUPAC: InChI=1S/C19H20O8/c20-5-7-26-18-10-12(14(22)1-3-16(18)24)9-13-11-19(27-8-6-21)17(25)4-2-15(13)23/h1-4,10-11,20-23H,5-9H2
CH$LINK: INCHIKEY TZCRLTYDWPSNKX-UHFFFAOYSA-N

AC$INSTRUMENT: JEOL JMS-01-SG-2
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 75 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-01ox-9411000000-9c95fd8d622785ea45df
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  39 19.48 195
  41 13.66 137
  42 14.54 145
  43 58.84 588
  44 75.03 750
  45 49.17 492
  53 12.15 122
  54 13.16 132
  55 23.32 233
  57 10.74 107
  61 11.3 113
  62 17.04 170
  63 12.43 124
  64 10.87 109
  65 11.7 117
  73 13.22 132
  77 13.13 131
  81 14.99 150
  82 12.55 126
  87 13.8 138
  91 16.23 162
  106 12.32 123
  110 99.99 999
  138 21.46 215
  164 15.23 152
  165 12.96 130
  182 53.07 531
  196 16.77 168
  212 14.29 143
  283 14.24 142
  284 2.5 25
  285 1.98 20
  286 2.88 29
  287 3.08 31
  293 1.78 18
  296 2.4 24
  297 3.92 39
  298 3.52 35
  299 2.48 25
  308 1.88 19
  310 1.87 19
  311 1.95 20
  312 2.28 23
  313 3.86 39
  314 2.55 26
  315 4.02 40
  323 1.77 18
  324 1.99 20
  326 8.75 88
  327 5.84 58
  331 6.21 62
  332 2.58 26
  340 3.06 31
  341 4.52 45
  342 3.96 40
  345 2.38 24
  348 1.76 18
  358 5.58 56
  359 3.32 33
  360 2.4 24
  376 8.29 83
  377 1.7 17
//