ACCESSION: MSBNK-Eawag-EA255004
RECORD_TITLE: Metformin; LC-ESI-ITFT; MS2; CE: 45%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2550

CH$NAME: Metformin
CH$NAME: 3-(diaminomethylene)-1,1-dimethyl-guanidine
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: HMDB HMDB01921
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 130.1087
MS$FOCUSED_ION: PRECURSOR_M/Z 130.1087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-001i-7900000000-bf5d1092aa372c303d61
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0557 CH6N3+ 1 60.0556 0.61
  68.0244 C2H2N3+ 1 68.0243 0.83
  71.0604 C3H7N2+ 1 71.0604 0.22
  85.0509 C2H5N4+ 1 85.0509 0.2
  88.0869 C3H10N3+ 1 88.0869 0.07
  113.0821 C4H9N4+ 1 113.0822 -0.2
  130.1088 C4H12N5+ 1 130.1087 0.45
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  60.0557 1372849.9 408
  68.0244 17533.2 5
  71.0604 579012.1 172
  85.0509 429381.1 127
  88.0869 492297.5 146
  113.0821 278249.9 82
  130.1088 3361207.1 999
//