ACCESSION: MSBNK-RIKEN-PR100191
RECORD_TITLE: PIPES; LC-ESI-QTOF; MS2; CE:30 V; [M+H]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: PIPES
CH$NAME: 1,4-Piperazinediethanesulfonic acid
CH$NAME: Piperazine-1,4-bis(2-ethanesulfonic acid)
CH$NAME: Piperazine-N,N'-bis(2-ethanesulfonic acid)
CH$COMPOUND_CLASS: N-(sulfoalkyl)piperazines
CH$FORMULA: C₈H₁₈N₂O₆S₂
CH$EXACT_MASS: 302.06063
CH$SMILES: OS(=O)(=O)CCN(C1)CCN(C1)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$LINK: CHEMSPIDER 72022
CH$LINK: PUBCHEM CID:79723
CH$LINK: INCHIKEY IHPYMWDTONKSCO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID8063965

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

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

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
  192.0580 83.37 298
//