ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002835
RECORD_TITLE: DELTA-GUAIENE; 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$NAME: DELTA-GUAIENE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₄
CH$EXACT_MASS: 204.18780
CH$SMILES: CC(=C)C([H])(C2)CC([H])(C1=C(C)C2)C([H])(C)CC1
CH$IUPAC: InChI=1S/C15H24/c1-10(2)13-7-5-11(3)14-8-6-12(4)15(14)9-13/h12-13,15H,1,5-9H2,2-4H3/t12-,13+,15-/m0/s1
CH$LINK: INCHIKEY YHAJBLWYOIUHHM-GUTXKFCHSA-N
CH$LINK: COMPTOX DTXSID30190387

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$SPLASH: splash10-0a4i-7900000000-26a5823d6eaa0e77fe2b
PK$NUM_PEAK: 111
PK$PEAK: m/z int. rel.int.
  26 1 10
  27 15.8 158
  29 20.7 207
  37 0.05 1
  38 0.8 8
  39 25.3 253
  40 5.6 56
  41 6.35 64
  42 4.5 45
  43 15.5 155
  50 1.5 15
  51 0.06 1
  52 4.1 41
  53 27 270
  54 3.2 32
  55 4.71 47
  56 2.3 23
  57 3.3 33
  58 0.5 5
  59 0.08 1
  63 2.5 25
  64 1.7 17
  65 14.6 146
  66 0.06 1
  67 34.1 341
  68 10 100
  69 17.7 177
  70 0.15 2
  71 1 10
  72 0.8 8
  73 0.5 5
  74 0.06 1
  75 2.1 21
  76 1.1 11
  77 36 360
  78 0.96 10
  79 64 640
  80 14.5 145
  81 58.2 582
  82 0.75 8
  83 2.8 28
  84 0.8 8
  85 0.8 8
  87 0.01 0
  88 0.8 8
  89 2 20
  90 1.2 12
  91 5.51 55
  92 12 120
  93 97.1 971
  94 26 260
  95 0.5 5
  96 7.1 71
  97 2 20
  102 1 10
  103 0.43 4
  104 2.7 27
  105 56.5 565
  106 23.3 233
  107 99.99 999
  108 91.5 915
  109 31.5 315
  110 3 30
  111 0.01 0
  115 4.6 46
  116 2.3 23
  117 6.6 66
  118 0.02 0
  119 32.7 327
  120 13 130
  121 35.7 357
  122 1.21 12
  123 11.6 116
  124 1.3 13
  125 0.8 8
  127 0.01 0
  128 2.3 23
  129 2.1 21
  130 1.2 12
  131 0.05 1
  132 1.7 17
  133 31.1 311
  134 13.8 138
  135 4.71 47
  136 9.6 96
  137 1 10
  141 0.5 5
  142 0.05 1
  143 0.6 6
  144 0.5 5
  145 3 30
  146 0.17 2
  147 33.5 335
  148 29.7 297
  149 8.2 82
  150 0.08 1
  159 1.1 11
  160 0.8 8
  161 18.8 188
  162 0.55 6
  163 1.2 12
  175 4.1 41
  176 1.3 13
  188 0.05 1
  189 38.8 388
  190 5.7 57
  191 0.5 5
  202 0.06 1
  204 25.7 257
  205 4.5 45
  206 0.5 5
//