ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP008299
RECORD_TITLE: ALLANTOIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: UBE SCIENTIFIC ANALYSIS LABORATORY
LICENSE: CC BY-NC-SA

CH$NAME: ALLANTOIN
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₄H₆N₄O₃
CH$EXACT_MASS: 158.04399
CH$SMILES: NC(=O)NC(N1)C(=O)NC(=O)1
CH$IUPAC: InChI=1S/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)
CH$LINK: INCHIKEY POJWUDADGALRAB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020043

AC$INSTRUMENT: HITACHI M-60
AC$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$SPLASH: splash10-0006-9100000000-c9c0d8a7f1e5f105a9c3
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  16 13.17 132
  17 47.01 470
  27 4.14 41
  29 13.5 135
  30 4.51 45
  41 1.23 12
  42 7.76 78
  43 35.77 358
  44 99.99 999
  45 7.24 72
  55 3.72 37
  56 0.99 10
  57 0.97 10
  60 29.47 295
  70 6.42 64
  71 2.42 24
  72 1.51 15
  73 1.18 12
  74 1.42 14
  87 29.76 298
  88 1.4 14
  98 1.66 17
  99 1.39 14
  100 3.04 30
  113 1.26 13
  114 4.69 47
  115 9.91 99
  130 25.95 260
  131 0.86 9
  140 0.99 10
  141 3.35 34
  158 1.75 18
//