ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP006372
RECORD_TITLE: 1,4,7,10-TETRAOXACYCLODODECANE; 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$NAME: 1,4,7,10-TETRAOXACYCLODODECANE
CH$NAME: 12-CROWN-4
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₁₆O₄
CH$EXACT_MASS: 176.10486
CH$SMILES: C(C1)OCCOCCOCCO1
CH$IUPAC: InChI=1S/C8H16O4/c1-2-10-5-6-12-8-7-11-4-3-9-1/h1-8H2
CH$LINK: INCHIKEY XQQZRZQVBFHBHL-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6059780

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$SPLASH: splash10-0ac9-9100000000-0491cee54d834aaf2e40
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  30 19.19 192
  31 90.49 905
  32 2.47 25
  33 2.36 24
  40 1.14 11
  41 17.17 172
  42 71.48 715
  46 22.18 222
  51 2 20
  54 1.19 12
  55 1.41 14
  56 9.77 98
  57 63.73 637
  58 90.49 905
  59 83.8 838
  60 5.59 56
  61 9.86 99
  62 1.78 18
  63 1.14 11
  69 3.24 32
  70 24.47 245
  71 18.31 183
  72 91.2 912
  73 99.99 999
  74 16.55 166
  75 31.87 319
  76 1.61 16
  85 1.47 15
  86 20.07 201
  87 94.01 940
  88 53.52 535
  90 8.14 81
  91 1.14 11
  92 2.11 21
  99 2.71 27
  100 2.91 29
  101 22.18 222
  102 14.79 148
  103 12.5 125
  104 8.63 86
  105 1.76 18
  107 1.54 15
  113 1.01 10
  114 1.54 15
  115 2.49 25
  117 12.54 125
  118 1.74 17
  119 3.68 37
  128 1.5 15
  132 1.45 15
  133 33.1 331
  134 3.48 35
  175 1.08 11
  177 11.29 113
//