ACCESSION: MSBNK-RIKEN_ReSpect-PS009801
RECORD_TITLE: Hexahydropyrazine, 1,4-Diazacyclohexane, Diethylenediamine, Hexahydro-1,4-diazine, Piperazine; LC-ESI-QQ; MS2
DATE: 2009.02.09
AUTHORS: Sawada Y, Matsuda F, and Hirai MY. Plant Science Center, RIKEN
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2008 Plant Science Center, RIKEN
PUBLICATION: Sawada, Y.; Akiyama, K.; Sakata, A.; Kuwahara, A.; Otsuki, H.; Sakurai, T.; Saito, K.; Hirai, M. Y. Widely Targeted Metabolomics Based on Large-Scale MS/MS Data for Elucidating Metabolite Accumulation Patterns in Plants. Plant and Cell Physiology 2008, 50 (1), 37–47. DOI:10.1093/pcp/pcn183
COMMENT: Build 5
COMMENT: Data acquisition and generation is financially supported in part by CREST/JST.
COMMENT: Source compound SIGMA-Aldrich, P45907.
COMMENT: PRIMe compound in-house ID 98
COMMENT: This spectra was automatically generated from the raw data without manual curation of data quality.
COMMENT: The spectral data and services are available to the research and academic community only.
COMMENT: All users must cite follwing literature in publication(s).

CH$NAME: Hexahydropyrazine
CH$NAME: 1,4-Diazacyclohexane
CH$NAME: Diethylenediamine
CH$NAME: Hexahydro-1,4-diazine
CH$NAME: Piperazine
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C₄H₁₀N₂
CH$EXACT_MASS: 86.138
CH$SMILES: C1CNCCN1
CH$IUPAC: InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
CH$LINK: CAS 110-85-0
CH$LINK: KEGG C07973
CH$LINK: PUBCHEM CID:4837
CH$LINK: INCHIKEY GLUUGHFHXGJENI-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID1021164

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 87.08

PK$SPLASH: splash10-000i-9000000000-02004d779517d217a620
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
86.0 154891.0 58
87.0 2645733.0 999
//