ACCESSION: MSBNK-Keio_Univ-KO004256
RECORD_TITLE: Velpar; LC-ESI-QQ; MS2; CE:10 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 10 V

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

PK$SPLASH: splash10-0udi-0090000000-2bc043bf3ef61ce73d67
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
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  91.300 29703.0 1
  101.200 19802.0 1
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  123.100 871288.0 8
  124.000 475248.0 5
  137.000 24752.5 1
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  171.200 5371292.5 52
  176.900 69307.0 1
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  189.000 54455.5 1
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  198.800 14851.5 1
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  235.200 118812.0 1
  236.200 1490100.5 14
  253.400 103599113.5 999
  254.300 99010.0 1
//