ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP010304
RECORD_TITLE: ISOVANILLIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: TAJIMA S, GUNMA COLLEGE OF TECHNOLOGY
LICENSE: CC BY-NC-SA

CH$NAME: ISOVANILLIN
CH$NAME: 3-HYDROXY-4-METHOXYBENZALDEHYDE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₈H₈O₃
CH$EXACT_MASS: 152.04734
CH$SMILES: O=Cc(c1)cc(O)c(OC)c1
CH$IUPAC: InChI=1S/C8H8O3/c1-11-8-3-2-6(5-9)4-7(8)10/h2-5,10H,1H3
CH$LINK: INCHIKEY JVTZFYYHCGSXJV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7049423

AC$INSTRUMENT: HITACHI M-80A
AC$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$SPLASH: splash10-0udi-9700000000-26471c62326769b48035
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  14 2.34 23
  15 17.14 171
  18 1.53 15
  26 3.35 34
  27 12.95 130
  29 26.23 262
  30 1.17 12
  31 2.48 25
  37 2.93 29
  38 6.84 68
  39 13.46 135
  41 4.53 45
  49 2.13 21
  50 12.28 123
  51 22.81 228
  52 22.48 225
  53 15.16 152
  54 1.77 18
  55 6.43 64
  61 2.64 26
  62 6.22 62
  63 10.58 106
  64 2.29 23
  65 11.23 112
  66 1.62 16
  67 4.99 50
  74 1.47 15
  75 1.16 12
  77 6.36 64
  79 9.14 91
  80 6 60
  81 39.84 398
  82 2.21 22
  91 1.4 14
  93 2.48 25
  95 3.15 32
  108 8.05 81
  109 21.06 211
  110 1.72 17
  119 1.91 19
  123 13.87 139
  124 2.45 25
  136 1.75 18
  137 4.77 48
  151 81.58 816
  152 99.99 999
  153 18.25 183
  154 1.79 18
//