ACCESSION: MSBNK-CASMI_2016-SM867803
RECORD_TITLE: Metformin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8678

CH$NAME: Metformin
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₄H₁₁N₅
CH$EXACT_MASS: 129.10145
CH$SMILES: CN(C)C(=N)N=C(N)N
CH$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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 0.394 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 114.1276
MS$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 2.3.1

PK$SPLASH: splash10-03e9-9400000000-f625291fda51aa198464
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  60.0558 CH6N3+ 1 60.0556 2.3
  68.0244 C2H2N3+ 1 68.0243 1.02
  71.0604 C3H7N2+ 1 71.0604 0.73
  85.0509 C2H5N4+ 1 85.0509 -0.19
  88.0869 C3H10N3+ 1 88.0869 -0.24
  113.0822 C4H9N4+ 1 113.0822 -0.15
  130.1087 C4H12N5+ 1 130.1087 -0.19
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  60.0558 70230176 999
  68.0244 478118.5 6
  71.0604 26097738 371
  85.0509 15439171 219
  88.0869 14904334 212
  113.0822 7469747 106
  130.1087 54164940 770
//