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MassBank Record: KO004256

Velpar; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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.
  70.800 79208.0 1
  83.100 34653.5 1
  91.300 29703.0 1
  101.200 19802.0 1
  102.400 24752.5 1
  105.000 44554.5 1
  113.000 346535.0 3
  114.200 306931.0 3
  119.300 14851.5 1
  120.700 79208.0 1
  123.100 871288.0 8
  124.000 475248.0 5
  137.000 24752.5 1
  138.800 29703.0 1
  153.300 14851.5 1
  155.000 118812.0 1
  157.300 19802.0 1
  159.100 44554.5 1
  171.200 5371292.5 52
  176.900 69307.0 1
  181.300 24752.5 1
  186.800 24752.5 1
  189.000 54455.5 1
  193.300 79208.0 1
  197.200 19802.0 1
  198.800 14851.5 1
  203.000 44554.5 1
  207.100 89109.0 1
  216.800 29703.0 1
  218.500 39604.0 1
  221.500 287129.0 3
  235.200 118812.0 1
  236.200 1490100.5 14
  253.400 103599113.5 999
  254.300 99010.0 1
//

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