MassBank Record: MSBNK-Keio_Univ-KO009309
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
//