ACCESSION: MSBNK-LCSB-LU100753
RECORD_TITLE: Zoalene; LC-ESI-QFT; MS2; CE: 45; 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 2938
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 2935
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 5761717.196533
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$SPLASH: splash10-004i-9500000000-123b575734c9fef5cea3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.9933 C2HO3- 1 72.9931 2.68
  77.0397 C6H5- 1 77.0397 0.61
  78.035 C5H4N- 1 78.0349 1.09
  88.0193 C6H2N- 1 88.0193 -0.01
  105.0346 C7H5O- 2 105.0346 -0.27
  109.0296 C6H5O2- 2 109.0295 0.57
  116.0142 C7H2NO- 1 116.0142 -0.12
  121.0294 C7H5O2- 2 121.0295 -0.71
  135.0199 C6H3N2O2- 1 135.02 -0.45
  137.0243 C7H5O3- 2 137.0244 -0.71
  151.0275 C7H5NO3- 1 151.0275 -0.04
  166.0146 C7H4NO4- 1 166.0146 0.11
  181.0255 C7H5N2O4- 1 181.0255 0.22
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  72.9933 2907.5 17
  77.0397 167911.6 999
  78.035 5353.6 31
  88.0193 2904.9 17
  105.0346 6809 40
  109.0296 6921.9 41
  116.0142 12432.2 73
  121.0294 2874.5 17
  135.0199 11281.2 67
  137.0243 2731.6 16
  151.0275 2766.8 16
  166.0146 43399.9 258
  181.0255 28864.3 171
//