MassBank Record: TUE00512



 Metformin; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00512
RECORD_TITLE: Metformin; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Metformin CH$COMPOUND_CLASS: N/A CH$FORMULA: C4H11N5 CH$EXACT_MASS: 129.10145 CH$SMILES: CN(C)C(=N)NC(=N)N CH$IUPAC: InChI=1S/C4H11N5/c1-9(2)4(7)8-3(5)6/h1-2H3,(H5,5,6,7,8) CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 3949
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 130.10873 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0229-9000000000-c5ee1ab43a4feb174be3 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 43.0287 39868 140 44.0492 4384 15 46.0648 68173 239 56.0368 3920 14 60.0558 144924 508 68.0243 21604 76 71.0604 284849 999 85.0509 48593 170 88.0870 34986 123 113.0821 14457 51 130.1085 4630 16 //