MassBank Record: MSBNK-UFZ-UF412401
ACCESSION: MSBNK-UFZ-UF412401
RECORD_TITLE: Metformin; LC-ESI-ITFT; MS2; CE: 55; 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
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$LINK: CHEMSPIDER
3949
CH$LINK: COMPTOX
DTXSID2023270
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-008i-8900000000-043e7607037d942cc570
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0606 C3H7N2+ 1 71.0604 3.25
85.0513 C2H5N4+ 1 85.0509 4.51
88.0873 C3H10N3+ 1 88.0869 4.11
113.0827 C4H9N4+ 1 113.0822 4.3
130.1092 C4H12N5+ 1 130.1087 4
PK$NUM_PEAK: 5
PK$PEAK: m/z int. rel.int.
71.0606 119360.4 513
85.0513 70422.4 302
88.0873 84922.6 365
113.0827 53913.8 231
130.1092 232420.8 999
//