ACCESSION: MSBNK-Keio_Univ-KO003163
RECORD_TITLE: Methenamine; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-01ox-2900000000-86fe33e31cc8f7108c14
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  42.100 222772.5 5
  44.200 202970.5 5
  58.100 267327.0 6
  60.000 64356.5 2
  69.100 163366.5 4
  71.000 3188122.0 75
  78.000 4034657.5 95
  81.000 49505.0 1
  83.200 74257.5 2
  85.100 8415850.0 198
  96.000 3009904.0 71
  98.100 7113868.5 167
  105.500 257426.0 6
  106.000 13945558.5 328
  112.100 31955477.5 752
  124.100 10094069.5 237
  141.200 42465389.0 999
//