ACCESSION: MSBNK-Keio_Univ-KO004259
RECORD_TITLE: Velpar; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-00dr-9200000000-3328868455d4a7cdea4c
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.000 44554.5 3
  43.400 14851.5 1
  55.200 742575.0 55
  57.000 69307.0 5
  58.000 118812.0 9
  69.200 74257.5 5
  69.700 89109.0 7
  71.000 13574271.0 999
  72.100 549505.5 40
  76.900 59406.0 4
  79.200 188119.0 14
  80.300 89109.0 7
  83.200 1876239.5 138
  85.100 11009912.0 810
  91.200 54455.5 4
  95.000 84158.5 6
  101.200 1277229.0 94
  105.000 44554.5 3
  105.400 19802.0 1
  106.400 34653.5 3
  114.200 1089110.0 80
  120.300 24752.5 2
  123.100 79208.0 6
  123.400 34653.5 3
  128.100 198020.0 15
  140.300 24752.5 2
  171.300 6227729.0 458
//