ACCESSION: MSBNK-Keio_Univ-KO009309
RECORD_TITLE: Velpar; LC-ESI-IT; MS2; m/z: 253; [M+H]+
DATE: 2011.05.10 (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

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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.70

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

PK$SPLASH: splash10-00di-0900000000-d31acd00c1057e6f3683
PK$ANNOTATION: m/z struct. num formula mass
  171.1 1 1 C6H11N4O2 171.0882
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  71.1 32598.02 2
  72.2 3312.50 1
  83.1 26298.50 2
  85.1 144493.83 11
  101.1 26441.67 2
  114.1 38275.33 3
  128.1 10340.67 1
  140.0 891.44 1
  147.0 745.04 1
  171.1 13280709.17 999
  172.1 24553.84 2
  174.1 1677.62 1
  187.1 2391.56 1
  196.0 7479.06 1
  197.2 1388.57 1
  205.3 14932.58 1
  216.2 3139.27 1
  217.2 4966.05 1
  235.2 2040.85 1
  253.2 22370.00 2
//