ACCESSION: MSBNK-LCSB-LU060706
RECORD_TITLE: 1,2-Dimethyl-5-nitroimidazole; LC-ESI-QFT; MS2; CE: 90; 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 607
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3975
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3974
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: 1,2-Dimethyl-5-nitroimidazole
CH$NAME: Dimetridazole
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₇N₃O₂
CH$EXACT_MASS: 141.0538
CH$SMILES: CN1C(C)=NC=C1[N+]([O-])=O
CH$IUPAC: InChI=1S/C5H7N3O2/c1-4-6-3-5(7(4)2)8(9)10/h3H,1-2H3
CH$LINK: CAS 551-92-8
CH$LINK: CHEBI 141155
CH$LINK: KEGG D07855
CH$LINK: PUBCHEM CID:3090
CH$LINK: INCHIKEY IBXPYPUJPLLOIN-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2980

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.630 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 142.0611
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3583336.5
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$SPLASH: splash10-0532-9000000000-e59f86fbdaf3f91f8320
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.56
  55.0417 C3H5N+ 1 55.0417 0.36
  56.0495 C3H6N+ 1 56.0495 0.23
  57.0449 C2H5N2+ 1 57.0447 2.24
  58.0289 C2H4NO+ 1 58.0287 2.13
  68.0368 C3H4N2+ 1 68.0369 -1
  68.0494 C4H6N+ 1 68.0495 -0.59
  71.0127 C3H3O2+ 1 71.0128 -1.11
  81.0447 C4H5N2+ 1 81.0447 0.28
  95.0604 C5H7N2+ 1 95.0604 0.23
  96.0682 C5H8N2+ 1 96.0682 -0.06
  97.0397 C4H5N2O+ 1 97.0396 0.68
  112.0631 C5H8N2O+ 1 112.0631 0.23
  142.0611 C5H8N3O2+ 1 142.0611 0.09
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  54.0339 426808.7 399
  55.0417 143554.5 134
  56.0495 391101.1 366
  57.0449 2842.3 2
  58.0289 1749.3 1
  68.0368 3331.3 3
  68.0494 30298.2 28
  71.0127 5316.5 4
  81.0447 838749.7 785
  95.0604 1066191.6 999
  96.0682 66341.8 62
  97.0397 2258.9 2
  112.0631 154568.3 144
  142.0611 14207.9 13
//