MassBank Record: LU060702

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1,2-Dimethyl-5-nitroimidazole; LC-ESI-QFT; MS2; CE: 30; R=17500; [M+H]+

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

ACCESSION: LU060702
RECORD_TITLE: 1,2-Dimethyl-5-nitroimidazole; LC-ESI-QFT; MS2; CE: 30; 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 4028
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4026

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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 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 4242971.71875
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$SPLASH: splash10-0006-3900000000-df9242bf1ff1844a750a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0338 C3H4N+ 1 54.0338 -0.85
  55.0416 C3H5N+ 1 55.0417 -0.06
  56.0495 C3H6N+ 1 56.0495 -0.04
  72.0681 C3H8N2+ 1 72.0682 -1.59
  81.0447 C4H5N2+ 1 81.0447 -0.1
  83.0603 C4H7N2+ 1 83.0604 -0.83
  95.0604 C5H7N2+ 1 95.0604 -0.09
  96.0682 C5H8N2+ 1 96.0682 -0.38
  97.0396 C4H5N2O+ 1 97.0396 -0.27
  112.0631 C5H8N2O+ 1 112.0631 -0.18
  142.0611 C5H8N3O2+ 1 142.0611 -0.02
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  54.0338 10891.7 3
  55.0416 35978 12
  56.0495 773885.6 277
  72.0681 7877.5 2
  81.0447 41262.3 14
  83.0603 2833.8 1
  95.0604 97520.4 35
  96.0682 156772 56
  97.0396 3831.9 1
  112.0631 455465.7 163
  142.0611 2781086 999
//