MassBank Record: PR100598



 4-Nitrophenol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: PR100598
RECORD_TITLE: 4-Nitrophenol; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-
DATE: 2016.01.19 (2010.06.21, 2011.05.06)
AUTHORS: Matsuda FPlant Science Center, RIKEN., Suzuki MPlant Science Center, RIKEN., Sawada YPlant Science Center, RIKEN., Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 4-Nitrophenol CH$NAME: PNP CH$NAME: p-Nitrophenol CH$NAME: 4-Nitrohydroxybenzene CH$NAME: 4-Hydroxynitrobenzene CH$NAME: Niphen CH$NAME: Paranitrophenol CH$COMPOUND_CLASS: Phenols CH$FORMULA: C6H5NO3 CH$EXACT_MASS: 139.02694 CH$SMILES: Oc(c1)ccc(c1)[N+1]([O-1])=O CH$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: CHEMSPIDER 955 CH$LINK: KAPPAVIEW KPC00900 CH$LINK: KEGG C00870 CH$LINK: PUBCHEM CID:980 CH$LINK: INCHIKEY BTJIUGUIPKRLHP-UHFFFAOYSA-N
AC$INSTRUMENT: UPLC Q-Tof Premier, Waters AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 5-60 V AC$MASS_SPECTROMETRY: DATAFORMAT Continuum AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 400 C AC$MASS_SPECTROMETRY: FRAGMENTATION_METHOD LOW-ENERGY CID AC$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 CH3CN(0.1%HCOOH)/ H2O(0.1%HCOOH)
MS$FOCUSED_ION: PRECURSOR_M/Z 138.01914 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-052r-0900000000-1279a141e229fec8dbd4 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 92.0285 231.4 59 108.0228 2249 572 138.0191 3925 999 138.3134 376.9 96 //