ACCESSION: MSBNK-LCSB-LU051505
RECORD_TITLE: Metronidazole; LC-ESI-QFT; MS2; CE: 75; 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 3612
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3609
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 5981588.671875
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$SPLASH: splash10-004i-7900000000-1adb46bbb9d676d70b52
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  54.0339 C3H4N+ 1 54.0338 0.49
  55.0542 C4H7+ 1 55.0542 -0.66
  56.0369 C2H4N2+ 1 56.0369 0.62
  57.0209 C2H3NO+ 1 57.0209 0.47
  57.0699 C4H9+ 1 57.0699 -0.33
  60.0444 C2H6NO+ 1 60.0444 0.73
  69.0448 C3H5N2+ 1 69.0447 0.64
  70.0523 C3H6N2+ 1 70.0525 -3.11
  72.0444 C3H6NO+ 1 72.0444 -0.03
  81.0448 C4H5N2+ 1 81.0447 0.65
  82.0526 C4H6N2+ 1 82.0525 0.32
  83.0604 C4H7N2+ 1 83.0604 0.55
  95.0603 C5H7N2+ 1 95.0604 -0.65
  97.0397 C4H5N2O+ 1 97.0396 0.6
  98.0475 C4H6N2O+ 1 98.0475 0.54
  111.0428 C4H5N3O+ 2 111.0427 0.42
  128.0455 C4H6N3O2+ 2 128.0455 0.4
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  54.0339 2032.3 3
  55.0542 3745.9 6
  56.0369 171805.2 307
  57.0209 16586.7 29
  57.0699 2962.4 5
  60.0444 10674.5 19
  69.0448 8100.1 14
  70.0523 1662.9 2
  72.0444 9553.4 17
  81.0448 20227.4 36
  82.0526 140332.6 251
  83.0604 16489.8 29
  95.0603 1915.4 3
  97.0397 26890.5 48
  98.0475 146900.4 263
  111.0428 152033.1 272
  128.0455 557646.9 999
//