MassBank Record: MSBNK-LCSB-LU051501
ACCESSION: MSBNK-LCSB-LU051501
RECORD_TITLE: Metronidazole; LC-ESI-QFT; MS2; CE: 15; 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 3617
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3614
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 15
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$FOCUSED_ION: PRECURSOR_INTENSITY 4517460.875
MS$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$SPLASH: splash10-00b9-0900000000-8b4296bcbf5c38295b87
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
56.0369 C2H4N2+ 1 56.0369 0.08
57.0208 C2H3NO+ 1 57.0209 -1.21
72.0443 C3H6NO+ 1 72.0444 -0.66
82.0524 C4H6N2+ 1 82.0525 -2.37
89.0709 C3H9N2O+ 1 89.0709 -0.95
98.0474 C4H6N2O+ 1 98.0475 -0.55
111.0429 C4H5N3O+ 2 111.0427 1.39
128.0454 C4H6N3O2+ 2 128.0455 -0.08
172.0717 C6H10N3O3+ 1 172.0717 0.01
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
56.0369 15984 7
57.0208 2517.9 1
72.0443 3847.1 1
82.0524 11902.6 5
89.0709 5873.8 2
98.0474 8172.7 3
111.0429 6838.3 3
128.0454 2203556 999
172.0717 1329655.8 602
//