ACCESSION: MSBNK-LCSB-LU025105
RECORD_TITLE: Niacinamide; 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 251
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 1258
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 1257
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Niacinamide
CH$NAME: Nicotinamide
CH$NAME: pyridine-3-carboxamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₆H₆N₂O
CH$EXACT_MASS: 122.0480
CH$SMILES: NC(=O)C1=CC=CN=C1
CH$IUPAC: InChI=1S/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)
CH$LINK: CAS 98-92-0
CH$LINK: CHEBI 17154
CH$LINK: KEGG C00153
CH$LINK: PUBCHEM CID:936
CH$LINK: INCHIKEY DFPAKSUCGFBDDF-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 911

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 2.445 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 123.0553
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 7476884.28125
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$SPLASH: splash10-0089-9300000000-fb5a03d3ccb420f07bf3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  53.0386 C4H5+ 1 53.0386 0.17
  54.0339 C3H4N+ 1 54.0338 0.79
  68.0494 C4H6N+ 1 68.0495 -0.87
  78.0338 C5H4N+ 1 78.0338 -0.48
  79.0414 C5H5N+ 1 79.0417 -2.56
  80.0494 C5H6N+ 1 80.0495 -0.83
  95.0603 C5H7N2+ 1 95.0604 -0.89
  96.0443 C5H6NO+ 1 96.0444 -0.48
  105.0447 C6H5N2+ 1 105.0447 -0.49
  106.0287 C6H4NO+ 1 106.0287 -0.68
  123.0552 C6H7N2O+ 1 123.0553 -0.57
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  53.0386 148008.1 36
  54.0339 7196.6 1
  68.0494 44301.4 11
  78.0338 142559.2 35
  79.0414 12855 3
  80.0494 4019098.8 999
  95.0603 26357.1 6
  96.0443 1199021.8 298
  105.0447 30488 7
  106.0287 124754.8 31
  123.0552 2095162.8 520
//