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MassBank Record: PS032402

PIPES, Piperazine-1,4-bis(2-ethanesulfonic acid), Piperazine-N,N'-bis(2-ethanesulfonic acid), 1,4-Piperazinediethanesulfonic acid; LC-ESI-QQ; MS2

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

ACCESSION: PS032402
RECORD_TITLE: PIPES, Piperazine-1,4-bis(2-ethanesulfonic acid), Piperazine-N,N'-bis(2-ethanesulfonic acid), 1,4-Piperazinediethanesulfonic acid; 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, P6757.
COMMENT: PRIMe compound in-house ID 324
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$NAME: PIPES
CH$NAME: Piperazine-1,4-bis(2-ethanesulfonic acid)
CH$NAME: Piperazine-N,N'-bis(2-ethanesulfonic acid)
CH$NAME: 1,4-Piperazinediethanesulfonic acid
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Other
CH$FORMULA: C8H18N2O6S2
CH$EXACT_MASS: 302.37
CH$SMILES: C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
CH$IUPAC: InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)
CH$LINK: CAS 5625-37-6
CH$LINK: PUBCHEM CID:79723
CH$LINK: INCHIKEY IHPYMWDTONKSCO-UHFFFAOYSA-N

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 20

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 303.27

PK$SPLASH: splash10-0udi-0009000000-af1a2a733d0bfd678ef8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  302.0 236210.0 312
  303.0 755510.0 999
//

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