ACCESSION: MSBNK-RIKEN-PR100412
RECORD_TITLE: 1-Methylnicotinamide; LC-ESI-QTOF; MS2; CE:30 V; [M]+
DATE: 2016.01.19 (Created 2009.09.10, modified 2011.05.06)
AUTHORS: Matsuda F, Suzuki M, Sawada Y, Plant Science Center, RIKEN.
LICENSE: CC BY-SA
COMMENT: Acquisition and generation of the data is financially supported in part by CREST/JST.

CH$NAME: 1-Methylnicotinamide
CH$NAME: N-Methylnicotinic acid amide
CH$NAME: 3-Carbamoyl-1-methylpyridinium
CH$NAME: Nicotinamide methiodide
CH$COMPOUND_CLASS: Nicotinamide
CH$FORMULA: C₇H₉N₂O⁺
CH$EXACT_MASS: 137.07149
CH$SMILES: NC(=O)c(c1)c[n+1](C)cc1
CH$IUPAC: InChI=1S/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1
CH$LINK: CAS 3106-60-3
CH$LINK: CHEMSPIDER 444
CH$LINK: KEGG C02918
CH$LINK: PUBCHEM CID:457
CH$LINK: INCHIKEY LDHMAVIPBRSVRG-UHFFFAOYSA-O
CH$LINK: COMPTOX DTXSID10185019

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
AC$MASS_SPECTROMETRY: DATAFORMAT Continuum
AC$MASS_SPECTROMETRY: DATE 2008.07.28
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 420 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 1.0 sec/scan (m/z = 50-1000)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 120 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%HCOOH)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%HCOOH)

MS$FOCUSED_ION: PRECURSOR_M/Z 137.07146
MS$FOCUSED_ION: PRECURSOR_TYPE [M]+

PK$SPLASH: splash10-0006-9000000000-babd4e89db309a5c74cf
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  65.0396 101.7 213
  67.0538 54.25 113
  78.0349 220.3 460
  79.0422 140 293
  92.0505 244.2 510
  93.0583 134.9 282
  94.0662 478 999
  96.0446 52.23 109
  137.0715 124.8 261
//