ACCESSION: MSBNK-Antwerp_Univ-METOX_P102001_EF88
RECORD_TITLE: METHYLGUANIDINE; LC-ESI-QTOF; MS2; CE: 20eV; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 5000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 40-997
AC$CHROMATOGRAPHY: COLUMN_NAME N/A
AC$CHROMATOGRAPHY: FLOW_GRADIENT 50/50 isocratic
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.216 min
AC$CHROMATOGRAPHY: SOLVENT A 90/10 water with 10mM ammonium formate + 0.1% formic acid/methanol
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile

MS$FOCUSED_ION: BASE_PEAK 74.0724
MS$FOCUSED_ION: PRECURSOR_M/Z 74.0713
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3051409
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$SPLASH: splash10-0a4i-9000000000-a716204b0dc0ddc0a347
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  42.0217 CH2N2+ 1 42.0212 10.04
  55.0297 C2H3N2+ 1 55.0291 10.76
  57.0457 C2H5N2+ 1 57.0447 16.61
  74.0718 C2H8N3+ 1 74.0713 7.26
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  42.0217 623.1 1
  55.0297 1935.8 5
  57.0457 340689 999
  74.0718 12479.1 36
//