ACCESSION: MSBNK-RIKEN_ReSpect-PT103220
RECORD_TITLE: Piperacillin sodium salt, Pentcillin, Pipril, (2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, Pipracil; 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$NAME: Piperacillin sodium salt
CH$NAME: Pentcillin
CH$NAME: Pipril
CH$NAME: (2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CH$NAME: Pipracil
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Other CLASS3 Piperacillin
CH$FORMULA: C₂₃H₂₇N₅O₇S
CH$EXACT_MASS: 517.562
CH$SMILES: CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
CH$IUPAC: InChI=1S/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)
CH$LINK: CAS 61477-96-1
CH$LINK: INCHIKEY IVBHGBMCVLDMKU-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 Ramp 5-45 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 518.17091

PK$SPLASH: splash10-0006-0900000000-2bb7a0e3a556eadb090d
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  114.0388 80.08 55
  115.051 107.6 74
  132.0455 44.33 31
  143.0832 1444.0 999
  160.0452 249.0 172
  376.0975 45.29 31
  518.1709 47.4 33
//