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 (Level 1)

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
CH$LINK: COMPTOX DTXSID2023270
CH$LINK: PUBCHEM CID:4091

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
//