ACCESSION: MSBNK-Keio_Univ-KO004260
RECORD_TITLE: Velpar; LC-ESI-QQ; MS2; CE:50 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 50 V

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

PK$SPLASH: splash10-00dr-9000000000-906da6d2e0f2565b03e7
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  55.300 787129.5 78
  57.100 39604.0 4
  58.100 153465.5 15
  69.100 163366.5 16
  70.000 252475.5 25
  71.100 10049515.0 999
  72.100 311881.5 31
  77.100 24752.5 2
  79.100 128713.0 13
  79.800 79208.0 8
  83.000 1316833.0 131
  85.000 6311887.5 627
  96.000 84158.5 8
  101.100 455446.0 45
  106.100 54455.5 5
  114.000 232673.5 23
  171.300 277228.0 28
//