ACCESSION: MSBNK-Antwerp_Univ-METOX_P102001_FB57
RECORD_TITLE: METHYLGUANIDINE; LC-ESI-QTOF; MS2; CE: 40eV; R=5000; [M+H]+
DATE: 2021.12.14
AUTHORS: da Silva KM, Iturrospe E, van de Lavoir M, Robeyns R, University of Antwerp, Belgium
LICENSE: CC BY
COPYRIGHT: Copyright (c) 2021 by Toxicological Center, University of Antwerp, Wilrijk, Belgium
COMMENT: CONFIDENCE Standard compound
COMMENT: INTERNAL_ID 1020

CH$NAME: METHYLGUANIDINE
CH$NAME: 2-methylguanidine
CH$COMPOUND_CLASS: N/A; Metabolomics Standard
CH$FORMULA: C₂H₇N₃
CH$EXACT_MASS: 73.06400
CH$SMILES: CNC(N)=N
CH$IUPAC: InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
CH$LINK: CAS 471-29-4
CH$LINK: CHEBI 16628
CH$LINK: KEGG C02294
CH$LINK: PUBCHEM CID:10111
CH$LINK: INCHIKEY CHJJGSNFBQVOTG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9707
CH$LINK: COMPTOX DTXSID4020872

AC$INSTRUMENT: Agilent 6530 QTOF
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-998
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.219 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 74.0723
MS$FOCUSED_ION: PRECURSOR_M/Z 74.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 747091
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 3.4.0

PK$SPLASH: splash10-0006-9000000000-ac16076e3d8b5ec904a1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  41.0139 CHN2+ 1 41.0134 10.75
  42.0219 CH2N2+ 1 42.0212 16.19
  43.0295 CH3N2+ 1 43.0291 9.07
  55.0284 C2H3N2+ 1 55.0291 -12.64
  57.0443 C2H5N2+ 1 57.0447 -7.46
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
  41.0139 137.8 1
  42.0219 4213.3 52
  43.0295 80273.1 999
  55.0284 1147 14
  57.0443 19576.7 243
//