ACCESSION: MSBNK-MetaboLights-ML001501
RECORD_TITLE: 4-guanidinobutanoic acid; 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 15

CH$NAME: 4-guanidinobutanoic acid
CH$NAME: 4-(diaminomethylideneamino)butanoic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁N₃O₂
CH$EXACT_MASS: 145.0851
CH$SMILES: N=C(N)NCCCC(=O)O
CH$IUPAC: InChI=1S/C5H11N3O2/c6-5(7)8-3-1-2-4(9)10/h1-3H2,(H,9,10)(H4,6,7,8)
CH$LINK: CHEBI 15728
CH$LINK: KEGG C01035
CH$LINK: PUBCHEM CID:500
CH$LINK: INCHIKEY TUHVEAJXIMEOSA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 486
CH$LINK: COMPTOX DTXSID50196785

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 3.0 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 146.0927
MS$FOCUSED_ION: PRECURSOR_M/Z 146.0924
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$SPLASH: splash10-000b-6900000000-2fdeb661e221ec88b5f1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0601 C4H7N2+ 1 83.0604 -3.07
  86.0599 C4H8NO+ 1 86.06 -2.1
  87.0438 C4H7O2+ 1 87.0441 -3.05
  104.0704 C4H10NO2+ 1 104.0706 -2.45
  111.0551 C5H7N2O+ 1 111.0553 -2.06
  128.0815 C5H10N3O+ 1 128.0818 -2.41
  129.0656 C5H9N2O2+ 1 129.0659 -2.2
  146.0921 C5H12N3O2+ 1 146.0924 -2.42
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  83.0601 15934 11
  86.0599 657849.7 455
  87.0438 770833.1 534
  104.0704 221388.3 153
  111.0551 169140.6 117
  128.0815 199281 138
  129.0656 21336 14
  146.0921 1441286.2 999
//