ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009448
RECORD_TITLE: SAFROL; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: EGUCHI S, FAC. OF SCIENCE, HIROSHIMA UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: SAFROL
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₀O₂
CH$EXACT_MASS: 162.06808
CH$SMILES: C=CCc(c1)cc(O2)c(OC2)c1
CH$IUPAC: InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
CH$LINK: INCHIKEY ZMQAAUBTXCXRIC-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID0021254

AC$INSTRUMENT: HITACHI RMS-4
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 80 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0ik9-5900000000-0e7164aea8e5fa73ab55
PK$NUM_PEAK: 63
PK$PEAK: m/z int. rel.int.
  40 1.5 15
  41 2.5 25
  43 1.5 15
  44 1 10
  50 5.5 55
  51 29 290
  52 8 80
  53 6 60
  54 1 10
  55 2.5 25
  61 2.5 25
  62 7.5 75
  63 16 160
  64 3 30
  65 7.5 75
  66 2.5 25
  67 1.5 15
  72 1.5 15
  73 5 50
  74 5 50
  75 5.5 55
  76 6.5 65
  77 39 390
  78 24.5 245
  79 9.5 95
  80 2 20
  86 1 10
  87 1.5 15
  88 1 10
  89 3.5 35
  90 1 10
  91 9.5 95
  92 2.5 25
  93 1.5 15
  101 1 10
  102 8 80
  103 40 400
  104 58 580
  105 13.5 135
  106 2.5 25
  107 2 20
  108 1.5 15
  115 2 20
  116 1 10
  117 1 10
  118 1 10
  119 2 20
  120 1 10
  121 2 20
  122 1 10
  130 1.5 15
  131 39 390
  132 13 130
  133 3.5 35
  134 2 20
  135 30.5 305
  136 2.5 25
  147 1.5 15
  160 1 10
  161 23.5 235
  162 99.99 999
  163 11.5 115
  164 1.5 15
//