ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP002868
RECORD_TITLE: ALLANTOIN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: MASS SPECTROSCOPY SOC. OF JAPAN (MSSJ)
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$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
MS$FOCUSED_ION: ION_TYPE [M]+*
PK$SPLASH: splash10-0006-9100000000-5f4cd23ea44234e5a455
PK$NUM_PEAK: 19
PK$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
  42 7.76 78
  43 35.77 358
  44 99.99 999
  45 7.24 72
  55 3.72 37
  60 29.47 295
  70 6.42 64
  71 2.42 24
  87 29.76 298
  100 3.04 30
  114 4.69 47
  115 9.91 99
  130 25.95 260
  141 3.35 34
//
