ACCESSION: MSBNK-LCSB-LU051506
RECORD_TITLE: Metronidazole; 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 515
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 3589
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3584
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Metronidazole
CH$NAME: 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₉N₃O₃
CH$EXACT_MASS: 171.0644
CH$SMILES: CC1=NC=C(N1CCO)[N+]([O-])=O
CH$IUPAC: InChI=1S/C6H9N3O3/c1-5-7-4-6(9(11)12)8(5)2-3-10/h4,10H,2-3H2,1H3
CH$LINK: CAS 128-13-2
CH$LINK: CHEBI 6909
CH$LINK: KEGG C07203
CH$LINK: PUBCHEM CID:4173
CH$LINK: INCHIKEY VAOCPAMSLUNLGC-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4029

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 6.904 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 172.0717
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6317024
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$SPLASH: splash10-06us-9400000000-e2bb67bf0f0ee12a3c04
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.77
  55.0542 C4H7+ 1 55.0542 -0.18
  56.0369 C2H4N2+ 1 56.0369 0.62
  57.021 C2H3NO+ 1 57.0209 0.87
  60.0444 C2H6NO+ 1 60.0444 0.48
  69.0447 C3H5N2+ 1 69.0447 0.3
  72.0444 C3H6NO+ 1 72.0444 -0.56
  81.0448 C4H5N2+ 1 81.0447 0.65
  82.0526 C4H6N2+ 1 82.0525 0.51
  83.0604 C4H7N2+ 1 83.0604 0.09
  95.0605 C5H7N2+ 1 95.0604 1.68
  97.0397 C4H5N2O+ 1 97.0396 0.68
  98.0475 C4H6N2O+ 1 98.0475 0.47
  111.0427 C4H5N3O+ 2 111.0427 0.29
  128.0455 C4H6N3O2+ 2 128.0455 0.4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  54.0339 4765.8 35
  55.0542 3794.1 28
  56.0369 115501.7 860
  57.021 10963.7 81
  60.0444 8858.3 65
  69.0447 9494.8 70
  72.0444 6475.1 48
  81.0448 39607.6 294
  82.0526 107540 800
  83.0604 18897.3 140
  95.0605 2899.1 21
  97.0397 17093.9 127
  98.0475 121451.8 904
  111.0427 96406.8 717
  128.0455 134154.2 999
//