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MassBank Record: PS009804

Hexahydropyrazine, 1,4-Diazacyclohexane, Diethylenediamine, Hexahydro-1,4-diazine, Piperazine; LC-ESI-QQ; MS2

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

ACCESSION: PS009804
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 40

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

PK$SPLASH: splash10-0006-9000000000-6395455047c934f39ff7
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  29.0 2211.0 37
  42.0 3289.0 56
  43.0 20347.0 345
  44.0 58910.0 999
  56.0 1978.0 34
  58.0 3069.0 52
  86.0 1929.0 33
  87.0 8968.0 152
//

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