ACCESSION: MSBNK-Keio_Univ-KO003165
RECORD_TITLE: Methenamine; LC-ESI-QQ; MS2; CE:40 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

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

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 40 V

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

PK$SPLASH: splash10-004i-9000000000-fd4edf8f48f9c42bca0c
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.200 4331687.5 372
  44.200 485149.0 42
  50.900 158416.0 14
  51.300 34653.5 3
  58.100 178218.0 15
  68.800 29703.0 3
  71.000 277228.0 24
  78.000 11618823.5 999
  83.000 103960.5 9
  85.200 727723.5 63
  96.000 1470298.5 126
  98.000 49505.0 4
  105.900 64356.5 6
  112.200 509901.5 44
  141.200 34653.5 3
//