MassBank Record: SM867803



 Metformin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure


ACCESSION: SM867803
RECORD_TITLE: Metformin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8678

CH$NAME: Metformin CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H11N5 CH$EXACT_MASS: 129.10145 CH$SMILES: CN(C)C(=N)N=C(N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: CAS 657-24-9 CH$LINK: CHEBI 6801 CH$LINK: KEGG C07151 CH$LINK: PUBCHEM CID:4091 CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3949
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 0.394 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 114.1276 MS$FOCUSED_ION: PRECURSOR_M/Z 130.1087 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 2.3.1
PK$SPLASH: splash10-03e9-9400000000-f625291fda51aa198464 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 60.0558 CH6N3+ 1 60.0556 2.3 68.0244 C2H2N3+ 1 68.0243 1.02 71.0604 C3H7N2+ 1 71.0604 0.73 85.0509 C2H5N4+ 1 85.0509 -0.19 88.0869 C3H10N3+ 1 88.0869 -0.24 113.0822 C4H9N4+ 1 113.0822 -0.15 130.1087 C4H12N5+ 1 130.1087 -0.19 PK$NUM_PEAK: 7 PK$PEAK: m/z int. rel.int. 60.0558 70230176 999 68.0244 478118.5 6 71.0604 26097738 371 85.0509 15439171 219 88.0869 14904334 212 113.0822 7469747 106 130.1087 54164940 770 //