ACCESSION: MSBNK-Athens_Univ-AU112701
RECORD_TITLE: Metformin; LC-ESI-QTOF; MS2; CE: Ramp 15.5-23.2 eV; R=35000; [M+H]+
DATE: 2015.07.05
AUTHORS: Nikiforos Alygizakis, Anna Bletsou, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1127

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$LINK: KEGG C07151
CH$LINK: PUBCHEM CID:4091
CH$LINK: INCHIKEY XZWYZXLIPXDOLR-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 3949
CH$LINK: COMPTOX DTXSID2023270

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 15.5-23.2 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.4 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 130.1095
MS$FOCUSED_ION: PRECURSOR_M/Z 130.1087
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.8.1

PK$SPLASH: splash10-0229-9100000000-7fe999a9d1aaae3bbe53
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  46.0653 C2H8N+ 1 46.0651 4.44
  55.029 C2H3N2+ 1 55.0291 -1.35
  56.0373 C2H4N2+ 1 56.0369 6.97
  60.0556 CH6N3+ 1 60.0556 0.11
  61.0537 C2H7NO+ 1 61.0522 24.65
  68.0245 C2H2N3+ 1 68.0243 3.04
  71.0606 C3H7N2+ 1 71.0604 2.61
  85.0517 C2H5N4+ 1 85.0509 10.32
  88.0876 C3H10N3+ 1 88.0869 7.9
  113.0837 C4H9N4+ 1 113.0822 13.68
  130.1092 C4H12N5+ 1 130.1087 3.98
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  46.0653 12688 69
  55.029 1316 7
  56.0373 2020 11
  60.0556 181688 989
  61.0537 2228 12
  68.0245 9396 51
  71.0606 183356 999
  85.0517 37432 203
  88.0876 33576 182
  113.0837 9928 54
  130.1092 45876 249
//