ACCESSION: MSBNK-LCSB-LU023052
RECORD_TITLE: 2-Methyl-4,6-dinitrophenol; LC-ESI-QFT; MS2; CE: 30; 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 4380
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4377
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 50750750.56152
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$SPLASH: splash10-0002-0900000000-fc0e5fccb46e5bbc9dd3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  63.0241 C5H3- 1 63.024 0.8
  64.0193 C4H2N- 1 64.0193 -0.17
  65.0145 C3HN2- 1 65.0145 0.11
  65.0397 C5H5- 1 65.0397 0.14
  65.9986 C3NO- 1 65.9985 0.89
  81.0346 C5H5O- 1 81.0346 0.68
  88.0192 C6H2N- 1 88.0193 -0.28
  93.0345 C6H5O- 1 93.0346 -0.65
  109.0295 C6H5O2- 1 109.0295 -0.39
  122.0249 C6H4NO2- 1 122.0248 1.58
  123.0327 C6H5NO2- 1 123.0326 0.85
  137.0244 C7H5O3- 1 137.0244 -0.03
  138.0196 C6H4NO3- 1 138.0197 -0.32
  150.0193 C7H4NO3- 1 150.0197 -2.22
  151.0274 C7H5NO3- 1 151.0275 -0.87
  166.0144 C7H4NO4- 1 166.0146 -0.88
  167.0224 C7H5NO4- 1 167.0224 -0.04
  180.0177 C7H4N2O4- 1 180.0177 0.03
  197.0203 C7H5N2O5- 1 197.0204 -0.45
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  63.0241 49144.6 2
  64.0193 93504.3 4
  65.0145 30089.8 1
  65.0397 88106.2 3
  65.9986 25959 1
  81.0346 26560.3 1
  88.0192 49102.6 2
  93.0345 51139.3 2
  109.0295 470806.7 21
  122.0249 27836.1 1
  123.0327 31943.4 1
  137.0244 2471433.5 110
  138.0196 60302.2 2
  150.0193 67808.7 3
  151.0274 61829.6 2
  166.0144 58739.5 2
  167.0224 2055607.1 92
  180.0177 1728917.8 77
  197.0203 22250812 999
//