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MassBank Record: PS032206

Piperacillin sodium salt, Pipril, Pipracil, Pentcillin; LC-ESI-QQ; MS2

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

ACCESSION: PS032206
RECORD_TITLE: Piperacillin sodium salt, Pipril, Pipracil, Pentcillin; 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, P8396.
COMMENT: PRIMe compound in-house ID 322
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$NAME: Piperacillin sodium salt
CH$NAME: Pipril
CH$NAME: Pipracil
CH$NAME: Pentcillin
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$LINK: KEGG C14034
CH$LINK: PUBCHEM CID:6604563
CH$LINK: INCHIKEY IVBHGBMCVLDMKU-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 60

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 518.5

PK$SPLASH: splash10-0006-0900000000-2f84d2cf17ad8c67a71f
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  114.0 18546.0 111
  115.0 10619.0 64
  132.0 8424.0 50
  141.0 5032.0 30
  142.0 44405.0 266
  143.0 166841.0 999
  144.0 6832.0 41
  160.0 9171.0 55
//

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