MassBank Record: UF412402



 Metformin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF412402
RECORD_TITLE: Metformin; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: 
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4124

CH$NAME: Metformin CH$NAME: 3-(Diaminomethylidene)-1,1-dimethylguanidine CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C4H11N5 CH$EXACT_MASS: 129.1014 CH$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: 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: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 2.136 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 149.0029 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$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-z400000000-def4e48e0953ae8f3442 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 71.0606 C3H7N2+ 1 71.0604 3.04 85.0512 C2H5N4+ 1 85.0509 4.24 88.0873 C3H10N3+ 1 88.0869 4.28 113.0826 C4H9N4+ 1 113.0822 4.17 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 71.0606 205340.1 999 85.0512 63053.5 306 88.0873 64140.3 312 113.0826 39875.4 193 //