ACCESSION: MSBNK-Keio_Univ-KO003162
RECORD_TITLE: Methenamine; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0006-0900000000-05c8e159897335060443
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  51.000 34653.5 1
  55.000 128713.0 1
  60.100 69307.0 1
  68.700 54455.5 1
  70.800 49505.0 1
  72.900 178218.0 1
  77.300 247525.0 2
  78.000 59406.0 1
  81.000 79208.0 1
  81.200 59406.0 1
  83.100 44554.5 1
  85.000 297030.0 2
  87.000 49505.0 1
  91.100 19802.0 1
  95.900 158416.0 1
  98.000 1232674.5 8
  105.200 361386.5 2
  106.000 1702972.0 11
  109.100 108911.0 1
  112.300 4024756.5 25
  122.900 49505.0 1
  124.100 49000049.0 308
  141.200 158787287.5 999
//