ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003678
RECORD_TITLE: 1,2,3-TRIMETHOXYHEXANE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: 1,2,3-TRIMETHOXYHEXANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₉H₂₀O₃
CH$EXACT_MASS: 176.14124
CH$SMILES: CCCC(OC)C(OC)COC
CH$IUPAC: InChI=1S/C9H20O3/c1-5-6-8(11-3)9(12-4)7-10-2/h8-9H,5-7H2,1-4H3
CH$LINK: INCHIKEY CYRZKNXBEJFRKM-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80337402

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-052k-9000000000-646537f828726c83f9e7
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  39 2.7 27
  41 8.3 83
  42 1.3 13
  43 0.56 6
  44 4.9 49
  45 99.99 999
  46 2.2 22
  47 0.16 2
  53 1.2 12
  54 0.4 4
  55 15.4 154
  56 0.12 1
  57 5.6 56
  58 35.9 359
  59 11.4 114
  60 0.07 1
  65 0.3 3
  66 0.1 1
  67 3.5 35
  68 0.04 0
  69 1.9 19
  70 0.3 3
  71 9.4 94
  72 0.08 1
  73 3.1 31
  74 0.7 7
  75 8.8 88
  76 0.02 0
  79 0.2 2
  80 0.1 1
  81 0.7 7
  82 0.02 0
  83 0.3 3
  84 0.6 6
  85 1.3 13
  86 1.63 16
  87 50 500
  88 5.3 53
  89 4.7 47
  90 0.02 0
  91 0.1 1
  97 0.4 4
  99 5.1 51
  100 0.05 1
  101 4.1 41
  102 0.3 3
  103 0.5 5
  111 0.01 0
  112 0.3 3
  113 0.3 3
  115 0.3 3
  117 0.14 1
  118 1 10
  131 2 20
  132 0.2 2
  133 0.22 2
  134 0.2 2
  143 0.2 2
  144 0.3 3
  161 0.1 1
//