ACCESSION: MSBNK-MetaboLights-ML001551
RECORD_TITLE: 4-guanidinobutanoic acid; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M-H]-
DATE: 2014.11.14
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 NEGATIVE
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 3.2 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 174.956
MS$FOCUSED_ION: PRECURSOR_M/Z 144.0779
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$SPLASH: splash10-0udi-0900000000-7f59dfb80b806d284f40
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  83.0614 C4H7N2- 1 83.0615 -0.5
  84.0455 C4H6NO- 1 84.0455 -0.33
  100.0764 C5H10NO- 1 100.0768 -3.87
  102.056 C4H8NO2- 1 102.0561 -0.61
  126.0672 C5H8N3O- 1 126.0673 -0.76
  127.0512 C5H7N2O2- 1 127.0513 -1.11
  144.0778 C5H10N3O2- 1 144.0779 -0.63
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  83.0614 301.2 10
  84.0455 157.7 5
  100.0764 46 1
  102.056 29541.2 999
  126.0672 197.1 6
  127.0512 1491.9 50
  144.0778 9679 327
//