ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP009499
RECORD_TITLE: UROCANIC ACID; 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$NAME: UROCANIC ACID
CH$NAME: 4-IMIDAZOLE-ACRYLIC ACID
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₆N₂O₂
CH$EXACT_MASS: 138.04293
CH$SMILES: C1=C(NC=N1)C=CC(=O)O
CH$IUPAC: InChI=1S/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+
CH$LINK: CAS 104-98-3
CH$LINK: INCHIKEY LOIYMIARKYCTBW-OWOJBTEDSA-N
CH$LINK: COMPTOX DTXSID5041148

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$SPLASH: splash10-000f-9200000000-cb7f9025a0f6adf740c1
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  17 1.12 11
  18 4.41 44
  26 2.51 25
  27 4.91 49
  28 32.28 323
  29 4.59 46
  37 6.9 69
  38 22.15 222
  39 50.36 504
  40 14.49 145
  41 9.03 90
  42 1.54 15
  44 1.24 12
  45 11.45 115
  50 1.93 19
  51 2.32 23
  52 5.53 55
  53 2.7 27
  54 5.6 56
  55 9.16 92
  63 1.58 16
  64 5.12 51
  65 15.31 153
  66 21.14 211
  67 5.92 59
  68 22.09 221
  69 1.81 18
  81 4.36 44
  82 2.26 23
  83 1.36 14
  84 1.9 19
  92 21.33 213
  93 71.5 715
  94 99.99 999
  95 7.21 72
  109 2.55 26
  110 2.05 21
  119 1.09 11
  120 29.19 292
  121 13.81 138
  122 1.03 10
  138 56.5 565
  139 6.76 68
//