ACCESSION: MSBNK-LCSB-LU100751
RECORD_TITLE: Zoalene; 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 1007
COMMENT: DATASET 20200303_ENTACT_RP_MIX502
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 2944
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2942
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Zoalene
CH$NAME: Dinitolmide
CH$NAME: 2-methyl-3,5-dinitrobenzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₈H₇N₃O₅
CH$EXACT_MASS: 225.0386
CH$SMILES: CC1=C(C=C(C=C1C(N)=O)[N+]([O-])=O)[N+]([O-])=O
CH$IUPAC: InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)
CH$LINK: CAS 148-01-6
CH$LINK: KEGG D07857
CH$LINK: PUBCHEM CID:3092
CH$LINK: INCHIKEY ZEFNOZRLAWVAQF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2982

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 12.504 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 224.0313
MS$FOCUSED_ION: PRECURSOR_M/Z 224.0313
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6969270.873535
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$SPLASH: splash10-001i-0910000000-bb5caf7c89945f4fe0fa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0397 C6H5- 1 77.0397 0.31
  109.0295 C6H5O2- 2 109.0295 0.01
  116.014 C7H2NO- 1 116.0142 -1.24
  135.0199 C6H3N2O2- 1 135.02 -0.45
  137.0245 C7H5O3- 2 137.0244 0.52
  151.0275 C7H5NO3- 1 151.0275 -0.14
  166.0147 C7H4NO4- 1 166.0146 0.48
  181.0256 C7H5N2O4- 1 181.0255 0.73
  224.0314 C8H6N3O5- 1 224.0313 0.62
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  77.0397 13542.5 45
  109.0295 5550.8 18
  116.014 5333.8 18
  135.0199 1789.5 6
  137.0245 1621.4 5
  151.0275 4110.2 13
  166.0147 32749 110
  181.0256 295565.3 999
  224.0314 69726 235
//