ACCESSION: MSBNK-Keio_Univ-KO003164
RECORD_TITLE: Methenamine; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-01ti-9300000000-7eb44254c8cc65c09acd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  42.000 2866339.5 194
  43.900 608911.5 41
  58.300 806931.5 55
  69.100 500000.5 34
  71.000 2371289.5 161
  78.000 14722787.0 999
  78.800 94059.5 6
  83.200 193069.5 13
  85.100 8237632.0 559
  96.000 4608915.5 313
  98.100 1425744.0 97
  106.200 2183170.5 148
  112.100 8945553.5 607
  123.900 386139.0 26
  141.000 1831685.0 124
//