ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010586
RECORD_TITLE: BETA-HYDROXY-4-METHOXYBENZENEPROPANENITRILE; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: NARA WOMEN'S UNIVERSITY
LICENSE: CC BY-NC-SA

CH$NAME: BETA-HYDROXY-4-METHOXYBENZENEPROPANENITRILE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₁NO₂
CH$EXACT_MASS: 177.07898
CH$SMILES: N#CCC(O)c(c1)ccc(OC)c1
CH$IUPAC: InChI=1S/C10H11NO2/c1-13-9-4-2-8(3-5-9)10(12)6-7-11/h2-5,10,12H,6H2,1H3
CH$LINK: CAS 51241-27-1
CH$LINK: INCHIKEY HQMWYPRJRGJPJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID90300581

AC$INSTRUMENT: HITACHI M-80
AC$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$SPLASH: splash10-000i-7900000000-31f318f8e79b16d99037
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  15 4.11 41
  18 2.24 22
  27 1.5 15
  28 5.48 55
  29 2.55 26
  32 1.31 13
  38 1.99 20
  39 7.48 75
  40 3.93 39
  41 4.05 41
  43 1.12 11
  50 2.93 29
  51 5.11 51
  52 1.31 13
  53 1.43 14
  62 1.43 14
  63 4.74 47
  64 3.3 33
  65 6.42 64
  66 7.17 72
  68 1.06 11
  76 1.12 11
  77 20.75 208
  78 3.3 33
  79 2.87 29
  89 1.06 11
  91 1.44 14
  92 3.86 39
  93 1.11 11
  94 17.07 171
  95 1.12 11
  107 1.68 17
  109 20 200
  110 1.25 13
  122 1.24 12
  135 5.48 55
  136 1.37 14
  137 99.99 999
  138 7.35 74
  177 8.91 89
//