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MassBank Record: PS070401

Disodium 4-nitrophenyl phosphate hexahydrate, 4-Nitrophenyl phosphate disodium salt hexahydrate, pNPP disodium hexahydrate; LC-ESI-QQ; MS2

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

ACCESSION: PS070401
RECORD_TITLE: Disodium 4-nitrophenyl phosphate hexahydrate, 4-Nitrophenyl phosphate disodium salt hexahydrate, pNPP disodium hexahydrate; 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, N4645.
COMMENT: PRIMe compound in-house ID S0098
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$NAME: Disodium 4-nitrophenyl phosphate hexahydrate
CH$NAME: 4-Nitrophenyl phosphate disodium salt hexahydrate
CH$NAME: pNPP disodium hexahydrate
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phosphate CLASS3 Nitrophenyl phosphate
CH$FORMULA: C6H6NO6P
CH$EXACT_MASS: 219.091
CH$SMILES: C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
CH$IUPAC: InChI=1S/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)
CH$LINK: CAS 330-13-2
CH$LINK: KEGG C03360
CH$LINK: PUBCHEM CID:378
CH$LINK: INCHIKEY XZKIHKMTEMTJQX-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 10

MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 220.18

PK$SPLASH: splash10-00di-0090000000-3cdefefe13c7f1b0f2bf
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
  219.0 42470.0 173
  220.0 245076.0 999
//

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