ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP000327
RECORD_TITLE: ISOCAUCALOL; 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$NAME: ISOCAUCALOL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₂₆O₃
CH$EXACT_MASS: 254.18819
CH$SMILES: CC(C1)=C([H])C(O)C(C)(C)C(C2)OC(C)(C2)C(O)C1
CH$IUPAC: InChI=1S/C15H26O3/c1-10-5-6-11(16)15(4)8-7-13(18-15)14(2,3)12(17)9-10/h9,11-13,16-17H,5-8H2,1-4H3/b10-9-
CH$LINK: INCHIKEY GMYOIOXPNNQOMS-KTKRTIGZSA-N

AC$INSTRUMENT: HITACHI RMU-6D
AC$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$SPLASH: splash10-0006-9200000000-580a290ba7b9906ee687
PK$NUM_PEAK: 112
PK$PEAK: m/z int. rel.int.
  41 70 700
  42 14 140
  43 99.99 999
  44 0.9 9
  45 5.5 55
  51 1.5 15
  52 0.5 5
  53 0.01 0
  54 1.5 15
  55 25 250
  56 9 90
  57 1.15 12
  58 2 20
  59 2 20
  60 0.5 5
  62 0.01 0
  63 0.1 1
  65 2 20
  66 1 10
  67 0.65 7
  68 3 30
  69 24.5 245
  70 4 40
  71 0.15 2
  72 2 20
  73 3.8 38
  74 1 10
  75 0.05 1
  77 3.5 35
  78 1 10
  79 4.5 45
  80 0.25 3
  81 14 140
  82 6.3 63
  83 17 170
  84 0.37 4
  85 7 70
  86 2 20
  87 2.5 25
  88 0.01 0
  89 0.5 5
  91 3.5 35
  92 1 10
  93 0.65 7
  94 3 30
  95 8 80
  96 2.5 25
  97 0.95 10
  98 4.5 45
  99 3 30
  101 8.5 85
  102 0.05 1
  105 1.5 15
  107 6 60
  108 6.5 65
  109 0.29 3
  110 18 180
  111 8.5 85
  112 1.3 13
  113 0.16 2
  115 0.5 5
  117 0.8 8
  118 0.5 5
  119 0.02 0
  120 0.8 8
  121 5.5 55
  122 3 30
  124 0.15 2
  125 6.5 65
  126 6 60
  127 11.5 115
  128 0.18 2
  129 0.8 8
  130 0.3 3
  131 0.3 3
  132 0.05 1
  133 1 10
  134 3 30
  135 2.5 25
  136 0.28 3
  137 2 20
  138 0.8 8
  139 2.5 25
  140 0.08 1
  141 0.5 5
  142 0.5 5
  143 0.5 5
  144 0.05 1
  145 0.5 5
  147 1.3 13
  148 0.5 5
  149 0.15 2
  151 1 10
  152 0.8 8
  153 2 20
  154 0.28 3
  155 0.7 7
  159 0.5 5
  160 1 10
  161 0.01 0
  163 0.8 8
  164 0.7 7
  165 2.3 23
  167 0.07 1
  171 1 10
  175 1 10
  179 1 10
  191 0.17 2
  218 1.5 15
  236 4.5 45
  237 1 10
  254 1 10
//