ACCESSION: MSBNK-MetaboLights-ML002501
RECORD_TITLE: allantoin; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 25

CH$NAME: allantoin
CH$NAME: (2,5-dioxoimidazolidin-4-yl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₆N₄O₃
CH$EXACT_MASS: 158.0440
CH$SMILES: N=C(O)NC1N=C(O)N=C1O
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: CHEBI 15676
CH$LINK: KEGG C01551
CH$LINK: PUBCHEM CID:204
CH$LINK: INCHIKEY POJWUDADGALRAB-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 199
CH$LINK: COMPTOX DTXSID3020043

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.6 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 159.0508
MS$FOCUSED_ION: PRECURSOR_M/Z 159.0513
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-0002-9100000000-8c779bd6b0021171c0c2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  99.0189 C3H3N2O2+ 1 99.0189 -0.14
  100.0266 C3H4N2O2+ 1 100.0267 -0.89
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  99.0189 8803.6 999
  100.0266 984.9 111
//