MassBank Record: TUE00513



 Metformin; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00513
RECORD_TITLE: Metformin; LC-ESI-QTOF; MS2; CE: 40.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$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$SPLASH: splash10-05fu-9000000000-47265a863ca46a89f907 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 42.0333 10156 85 43.0287 73769 617 44.0491 23224 194 46.0648 36344 304 55.0290 34663 290 56.0369 44841 375 57.0448 2840 24 60.0556 5796 49 68.0243 57508 481 71.0605 119364 999 85.0510 2165 18 //