ACCESSION: MSBNK-Keio_Univ-KO004257
RECORD_TITLE: Velpar; 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 V020

CH$NAME: Velpar
CH$NAME: Hexazinone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₀N₄O₂
CH$EXACT_MASS: 252.15863
CH$SMILES: CN(C)C(=N1)N(C)C(=O)N(C(C2)CCCC2)C(=O)1
CH$IUPAC: InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
CH$LINK: CAS 51235-04-2
CH$LINK: KEGG C10926
CH$LINK: NIKKAJI J11.187B
CH$LINK: PUBCHEM SID:13109
CH$LINK: INCHIKEY CAWXEEYDBZRFPE-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4024145

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$FOCUSED_ION: PRECURSOR_M/Z 253
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-00di-0920000000-d530ce9cb94ac95d181e
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  54.700 19802.0 1
  57.000 84158.5 1
  69.100 24752.5 1
  71.000 356436.0 6
  71.800 153465.5 3
  76.600 14851.5 1
  83.100 163366.5 3
  85.000 396040.0 7
  90.300 14851.5 1
  94.900 29703.0 1
  101.000 84158.5 1
  105.200 84158.5 1
  114.400 74257.5 1
  123.000 762377.0 13
  124.200 435644.0 8
  128.000 29703.0 1
  139.200 34653.5 1
  142.900 19802.0 1
  145.500 14851.5 1
  147.200 24752.5 1
  167.400 14851.5 1
  171.200 57024809.5 999
  174.500 29703.0 1
  177.500 24752.5 1
  189.000 29703.0 1
  191.400 54455.5 1
  197.200 34653.5 1
  203.000 14851.5 1
  207.600 34653.5 1
  218.200 103960.5 2
  221.200 19802.0 1
  235.900 44554.5 1
  236.200 202970.5 4
  253.300 13435657.0 235
//