MassBank Record: LU060703

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1,2-Dimethyl-5-nitroimidazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: LU060703
RECORD_TITLE: 1,2-Dimethyl-5-nitroimidazole; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Kondić, T.;Singh, R.;Elapavalore, A.;Schymanski, E.
LICENSE: CC0
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
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 3997
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3996

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 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 2896106.640625
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$SPLASH: splash10-052f-7900000000-723d6f65dd9624f90cde
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.43
  55.0416 C3H5N+ 1 55.0417 -0.06
  56.0495 C3H6N+ 1 56.0495 -0.04
  57.0447 C2H5N2+ 1 57.0447 -0.1
  69.0447 C3H5N2+ 1 69.0447 0.3
  72.0682 C3H8N2+ 1 72.0682 -0.63
  73.0395 C2H5N2O+ 1 73.0396 -1.46
  81.0447 C4H5N2+ 1 81.0447 -0.01
  83.0604 C4H7N2+ 1 83.0604 0.82
  95.0604 C5H7N2+ 1 95.0604 -0.17
  96.0682 C5H8N2+ 1 96.0682 -0.3
  97.0397 C4H5N2O+ 1 97.0396 1.07
  111.0428 C4H5N3O+ 1 111.0427 0.77
  112.0631 C5H8N2O+ 1 112.0631 -0.11
  142.0611 C5H8N3O2+ 1 142.0611 0.09
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0338 22794.5 21
  55.0416 40255.8 38
  56.0495 783169.2 740
  57.0447 3771.5 3
  69.0447 2589.8 2
  72.0682 7506.7 7
  73.0395 2011.1 1
  81.0447 77807.5 73
  83.0604 4188.2 3
  95.0604 183155.2 173
  96.0682 151575.1 143
  97.0397 3885.7 3
  111.0428 3164.6 2
  112.0631 422972.1 399
  142.0611 1056779.1 999
//