MassBank Record: MSBNK-Env_Anal_Chem_U_Tuebingen-TUE00513
ACCESSION: MSBNK-Env_Anal_Chem_U_Tuebingen-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
//
system version 2.2.6-SNAPSHOT