ACCESSION: MSBNK-LCSB-LU084051
RECORD_TITLE: Nalidixic acid; 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 840
COMMENT: DATASET 20200303_ENTACT_RP_MIX508
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 3567
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 3565
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nalidixic acid
CH$NAME: 1-ethyl-7-methyl-4-oxo-1,8-naphthyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₂H₁₂N₂O₃
CH$EXACT_MASS: 232.0848
CH$SMILES: CCN1C=C(C(O)=O)C(=O)C2=C1N=C(C)C=C2
CH$IUPAC: InChI=1S/C12H12N2O3/c1-3-14-6-9(12(16)17)10(15)8-5-4-7(2)13-11(8)14/h4-6H,3H2,1-2H3,(H,16,17)
CH$LINK: CAS 389-08-2
CH$LINK: CHEBI 100147
CH$LINK: KEGG C05079
CH$LINK: PUBCHEM CID:4421
CH$LINK: INCHIKEY MHWLWQUZZRMNGJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4268

AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
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 14.140 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 151.04
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0775
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3352971.119629
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$SPLASH: splash10-001i-1190000000-ea94d8e968cc9e4fdc6c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  85.0043 C2HN2O2- 1 85.0044 -0.14
  144.0819 C10H10N- 1 144.0819 0.27
  188.0718 C11H10NO2- 1 188.0717 0.29
  231.0775 C12H11N2O3- 1 231.0775 -0.25
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  85.0043 67332.1 157
  144.0819 3330.2 7
  188.0718 91704 214
  231.0775 427899.5 999
//