ACCESSION: MSBNK-LCSB-LU048806
RECORD_TITLE: Nicotinic acid; 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 488
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 1277
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1275
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Nicotinic acid
CH$NAME: pyridine-3-carboxylic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₅NO₂
CH$EXACT_MASS: 123.0320
CH$SMILES: OC(=O)C1=CC=CN=C1
CH$IUPAC: InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
CH$LINK: CAS 59-67-6
CH$LINK: CHEBI 15940
CH$LINK: KEGG D00049
CH$LINK: PUBCHEM CID:938
CH$LINK: INCHIKEY PVNIIMVLHYAWGP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 913

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 2.480 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 124.0393
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5398893.90625
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$SPLASH: splash10-001j-9200000000-8f1f6ed2b82bfb938b91
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  52.0182 C3H2N+ 1 52.0182 1.22
  53.0386 C4H5+ 1 53.0386 0.79
  68.0495 C4H6N+ 1 68.0495 -0.03
  78.0338 C5H4N+ 1 78.0338 0.26
  79.0417 C5H5N+ 1 79.0417 0.12
  80.0495 C5H6N+ 1 80.0495 -0.12
  96.0444 C5H6NO+ 1 96.0444 0.08
  106.0286 C6H4NO+ 1 106.0287 -1.66
  111.0315 C5H5NO2+ 1 111.0315 -0.1
  112.0392 C5H6NO2+ 1 112.0393 -0.95
  122.0237 C6H4NO2+ 1 122.0237 0.57
  124.0394 C6H6NO2+ 1 124.0393 0.5
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  52.0182 12791.1 7
  53.0386 212981.4 121
  68.0495 57733.1 32
  78.0338 138276.2 78
  79.0417 26669.9 15
  80.0495 1750965.2 999
  96.0444 1443063.1 823
  106.0286 3354.9 1
  111.0315 21557.1 12
  112.0392 7185.8 4
  122.0237 6126 3
  124.0394 817020 466
//