ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003688
RECORD_TITLE: 1,2,3-TRIMETHOXY-4-PHENYLBUTANE; 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$NAME: 1,2,3-TRIMETHOXY-4-PHENYLBUTANE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₀O₃
CH$EXACT_MASS: 224.14124
CH$SMILES: COCC(OC)C(OC)Cc(c1)cccc1
CH$IUPAC: InChI=1S/C13H20O3/c1-14-10-13(16-3)12(15-2)9-11-7-5-4-6-8-11/h4-8,12-13H,9-10H2,1-3H3
CH$LINK: INCHIKEY FHCHDXHCFQCZKI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID10337415

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$SPLASH: splash10-002n-9500000000-5fe91c4359fd38be943c
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
  39 10.7 107
  41 25.8 258
  42 9.3 93
  43 3.23 32
  45 81.9 819
  46 1.9 19
  47 1.6 16
  50 0.18 2
  51 1.7 17
  52 1.2 12
  53 1.4 14
  55 0.49 5
  56 3.5 35
  57 16.2 162
  58 28.9 289
  59 3.69 37
  60 1.7 17
  63 1.9 19
  64 1.8 18
  65 0.59 6
  66 1 10
  67 1.1 11
  68 1 10
  69 0.19 2
  70 0.9 9
  71 7.4 74
  72 2.7 27
  73 0.75 8
  74 1.5 15
  75 99.99 999
  76 3.5 35
  77 0.54 5
  78 1.2 12
  79 1.2 12
  83 1 10
  84 0.11 1
  85 3.6 36
  87 9.6 96
  88 6.8 68
  89 0.55 6
  90 1.5 15
  91 32.1 321
  92 3.9 39
  93 0.19 2
  96 0.9 9
  98 1.5 15
  99 1.9 19
  100 0.18 2
  101 18.9 189
  102 2.2 22
  103 25.8 258
  104 0.29 3
  105 8.5 85
  106 1.1 11
  107 1.4 14
  114 0.28 3
  115 7.1 71
  116 2.7 27
  117 7 70
  118 0.12 1
  119 1.7 17
  120 1.5 15
  121 2.7 27
  122 0.09 1
  127 1 10
  128 1.2 12
  129 2.5 25
  130 0.12 1
  131 1.4 14
  132 1.2 12
  133 14.2 142
  134 1.77 18
  135 68.9 689
  136 6.6 66
  143 1.1 11
  145 0.01 0
  147 26.7 267
  148 3.2 32
  149 1.1 11
  160 0.14 1
  165 4.7 47
  166 1.8 18
  172 0.8 8
  173 0.08 1
  192 8.6 86
  193 1.4 14
//