ACCESSION: MSBNK-RIKEN_ReSpect-PS032507
RECORD_TITLE: Niphen, p-Nitrophenol, Paranitrophenol, 4-Hydroxynitrobenzene, 4-Nitrophenol, 4-Nitrohydroxybenzene, PNP; 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-ALDRICH, 1048.
COMMENT: PRIMe compound in-house ID 325
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$NAME: Niphen
CH$NAME: p-Nitrophenol
CH$NAME: Paranitrophenol
CH$NAME: 4-Hydroxynitrobenzene
CH$NAME: 4-Nitrophenol
CH$NAME: 4-Nitrohydroxybenzene
CH$NAME: PNP
CH$COMPOUND_CLASS: CLASS1 Other CLASS2 Phenol CLASS3 Other
CH$FORMULA: C₆H₅NO₃
CH$EXACT_MASS: 139.11
CH$SMILES: C1=CC(=CC=C1[N+](=O)[O-])O
CH$IUPAC: InChI=1S/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
CH$LINK: CAS 100-02-7
CH$LINK: KEGG C00870
CH$LINK: PUBCHEM CID:980
CH$LINK: INCHIKEY BTJIUGUIPKRLHP-UHFFFAOYSA-N

AC$INSTRUMENT: TQD, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_M/Z 138.06

PK$SPLASH: splash10-000i-0900000000-5898af4c990262d12ed8
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
137.0 70394.0 71
138.0 987890.0 999
//