MassBank Record: MSBNK-Keio_Univ-KO003166

Methenamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

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ACCESSION: MSBNK-Keio_Univ-KO003166
RECORD_TITLE: Methenamine; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID H112

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CH$NAME: Hexamethylene tetramine
CH$NAME: Methenamine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₆H₁₂N₄
CH$EXACT_MASS: 140.10620
CH$SMILES: C(N23)N(C1)CN(C3)CN(C2)1
CH$IUPAC: InChI=1S/C6H12N4/c1-7-2-9-4-8(1)5-10(3-7)6-9/h1-6H2
CH$LINK: KEGG C07176
CH$LINK: INCHIKEY VKYKSIONXSXAKP-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID6020692

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AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

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MS$FOCUSED_ION: PRECURSOR_M/Z 141
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

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PK$SPLASH: splash10-004l-9000000000-371b89c99afba4931848
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  42.200 2851488.0 662
  44.100 232673.5 54
  51.100 425743.0 99
  56.500 9901.0 2
  58.300 34653.5 8
  70.900 39604.0 9
  78.200 4301984.5 999
  96.100 217822.0 51
//