ACCESSION: MSBNK-MetaboLights-ML005201
RECORD_TITLE: N-methylnicotinate; LC-ESI-ITFT; MS2; CE: 50%; R=7500; [M+H]+
DATE: 2014.11.12
AUTHORS: Mark Earll, Stephan Beisken, EMBL-EBI
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2014, European Molecular Biology Laboratory - European Bioinformatics Institute (EMBL-EBI), Hinxton, UK.
PUBLICATION: Beisken S et al (2014) Scientific Data, 1:140029, DOI:10.1038/sdata.2014.29. http://www.ebi.ac.uk/metabolights/MTBLS38
COMMENT: CONFIDENCE standard compound
COMMENT: ML_ID 52

CH$NAME: N-methylnicotinate
CH$NAME: 1-methylpyridin-1-ium-3-carboxylate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₇NO₂
CH$EXACT_MASS: 137.0477
CH$SMILES: C[n+]1cccc(C(=O)[O-])c1
CH$IUPAC: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$LINK: CHEBI 18123
CH$LINK: KEGG C01004
CH$LINK: PUBCHEM CID:5570
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 5369
CH$LINK: COMPTOX DTXSID2026230

AC$INSTRUMENT: LTQ Orbitrap Velos Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME HSS T3 1.7 um, 2x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 90/10 at 7.5 min, 0/100 at 10 min, 0/100 at 12 min, 100/0 at 18 min, 100/0 at 25 min
AC$CHROMATOGRAPHY: FLOW_RATE 250 uL/min at 0 min, 400 uL/min at 7.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.7 min
AC$CHROMATOGRAPHY: SOLVENT A 0.2% Formic Acid
AC$CHROMATOGRAPHY: SOLVENT B 98/2/0.2 Acetonitrile/Water/Formic Acid

MS$FOCUSED_ION: BASE_PEAK 138.0549
MS$FOCUSED_ION: PRECURSOR_M/Z 138.055
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.7.0

PK$SPLASH: splash10-000i-0900000000-2fd573463b73045c069a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  78.0342 C5H4N+ 1 78.0338 4.67
  92.0497 C6H6N+ 1 92.0495 2.65
  93.0572 C6H7N+ 1 93.0573 -1.4
  94.0654 C6H8N+ 1 94.0651 3.02
  96.0446 C5H6NO+ 1 96.0444 2.08
  110.0604 C6H8NO+ 1 110.06 3.27
  120.0447 C7H6NO+ 1 120.0444 2.33
  138.0554 C7H8NO2+ 1 138.055 3.15
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  78.0342 37330.5 1
  92.0497 691683.4 28
  93.0572 48472 2
  94.0654 984185.1 41
  96.0446 47496 1
  110.0604 306927.8 12
  120.0447 34714.8 1
  138.0554 23945216 999
//