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MassBank Record: PR100104

Allantoin; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: PR100104
RECORD_TITLE: Allantoin; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: Allantoin
CH$NAME: Glyoxylic Acid Diureide
CH$NAME: 5-Ureidohydantoin
CH$NAME: Glyoxylidiureide
CH$NAME: Alantan
CH$NAME: Allantol
CH$NAME: Cordianine
CH$NAME: (2,5-Dioxo-4-imidazolidinyl)urea
CH$NAME: Sebical
CH$NAME: Hemocane
CH$NAME: cordanine
CH$COMPOUND_CLASS: Imidazolidine
CH$FORMULA: C4H6N4O3
CH$EXACT_MASS: 158.04399
CH$SMILES: NC(=O)N[C@H](N1)C(=O)NC(=O)1
CH$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)/t1-/m1/s1
CH$LINK: CAS 97-59-6
CH$LINK: CHEMSPIDER 199
CH$LINK: KAPPAVIEW KPC00299
CH$LINK: KEGG C01551
CH$LINK: KNAPSACK C00007468
CH$LINK: PUBCHEM CID:204
CH$LINK: INCHIKEY POJWUDADGALRAB-PVQJCKRUSA-N
CH$LINK: COMPTOX DTXSID30904502

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 159.05179
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-0a4i-0900000000-dcef4d739b248d53f38b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  116.0457 6.399 103
  158.9885 7.01 113
  159.0518 62.04 999
//

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