ACCESSION: MSBNK-LCSB-LU023051
RECORD_TITLE: 2-Methyl-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 15; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 230
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4289
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4287
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 2-Methyl-4,6-dinitrophenol
CH$NAME: 4,6-Dinitro-O-cresol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆N₂O₅
CH$EXACT_MASS: 198.0277
CH$SMILES: CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3
CH$LINK: CAS 534-52-1
CH$LINK: CHEBI 39349
CH$LINK: KEGG C18653
CH$LINK: PUBCHEM CID:10800
CH$LINK: INCHIKEY ZXVONLUNISGICL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 10343

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.349 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 197.0204
MS$FOCUSED_ION: PRECURSOR_M/Z 197.0204
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 44424308.42676
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2

PK$SPLASH: splash10-0002-0900000000-855f5c35364f535bcaaf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 0.55
  64.0192 C4H2N- 1 64.0193 -0.77
  65.0396 C5H5- 1 65.0397 -1.27
  93.0347 C6H5O- 1 93.0346 0.83
  109.0295 C6H5O2- 1 109.0295 0.1
  137.0244 C7H5O3- 1 137.0244 0.08
  138.0196 C6H4NO3- 1 138.0197 -0.76
  150.0196 C7H4NO3- 1 150.0197 -0.49
  151.0274 C7H5NO3- 1 151.0275 -0.57
  167.0224 C7H5NO4- 1 167.0224 0.06
  180.0177 C7H4N2O4- 1 180.0177 0.28
  197.0203 C7H5N2O5- 1 197.0204 -0.37
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  63.0241 26083.3 1
  64.0192 52567.1 2
  65.0396 32529.5 1
  93.0347 28377.9 1
  109.0295 201993.4 8
  137.0244 1243159.8 49
  138.0196 27679.5 1
  150.0196 26161.1 1
  151.0274 31282.5 1
  167.0224 1291395.6 51
  180.0177 846301.3 33
  197.0203 24914344 999
//