ACCESSION: MSBNK-RIKEN_ReSpect-PT103243
RECORD_TITLE: 1,4-Piperazinediethanesulfonic acid, Piperazine-N,N'-bis(2-ethanesulfonic acid), Piperazine-1,4-bis(2-ethanesulfonic acid), 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid, PIPES; LC-ESI-QTOF; MS2
DATE: 2008.07.25
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-NC
COPYRIGHT: Copyright(C) 2009 Plant Science Center, RIKEN
COMMENT: Build 1 2009/06/24
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1,4-Piperazinediethanesulfonic acid
CH$NAME: Piperazine-N,N'-bis(2-ethanesulfonic acid)
CH$NAME: Piperazine-1,4-bis(2-ethanesulfonic acid)
CH$NAME: 2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid
CH$NAME: PIPES
CH$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: INCHIKEY IHPYMWDTONKSCO-UHFFFAOYSA-N

AC$INSTRUMENT: Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SOLVENT CH3CN/H2O

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 303.06842

PK$SPLASH: splash10-0h2b-9800000000-f010c9478ca6bbf12d1a
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  70.0658 279.7 999
  84.0808 100.6 359
  97.0772 105.4 376
  98.0848 181.2 647
  112.1011 65.23 233
  113.1082 82.1 293
  127.1239 104.7 374
  152.0387 270.4 966
  192.058 83.37 298
//