ACCESSION: MSBNK-Keio_Univ-KO009310
RECORD_TITLE: Velpar; LC-ESI-IT; MS3; m/z: 253/171; [M+H]+
DATE: 2011.12.05 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID V020
COMMENT: [MS2] KO009309

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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 253/171
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-00dr-9100000000-8a025ecbc0e05da9372f
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  55.2 2.15 1
  56.3 8.15 1
  57.3 33.77 5
  58.3 70.84 10
  69.1 7.38 1
  70.1 42.62 6
  71.2 7088.94 999
  72.2 339.07 48
  73.3 9.00 1
  74.1 5.38 1
  81.5 8.15 1
  82.2 16.54 2
  83.1 253.84 36
  84.2 30.77 4
  85.1 4957.05 699
  86.2 276.61 39
  88.1 25.54 4
  89.1 14.46 2
  98.4 4.23 1
  100.1 12.77 2
  101.1 636.75 90
  102.1 35.69 5
  114.1 782.29 110
  115.1 75.69 11
  126.1 20.08 3
  128.1 169.54 24
  129.1 10.08 1
  130.0 11.23 2
  133.2 10.46 1
  135.4 5.38 1
  140.1 3.23 1
  158.1 3.62 1
  172.1 202.38 29
  175.0 4.92 1
  178.0 13.85 2
  179.1 18.15 3
  185.2 6.00 1
  187.1 165.84 23
  188.1 36.54 5
  207.4 2.15 1
  213.1 4.85 1
  214.2 7.85 1
  216.1 75.23 11
  217.1 4.62 1
  218.2 0.85 1
  225.1 2.23 1
  227.2 3.62 1
  229.2 31.61 4
  230.2 1.69 1
  231.3 1.69 1
  241.3 6.46 1
  243.7 0.92 1
  245.1 1.62 1
  258.2 27.92 4
  270.2 5.77 1
  284.1 2.23 1
  293.2 5.92 1
//