MassBank Record: KO004205

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Trigonelline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: KO004205
RECORD_TITLE: Trigonelline; LC-ESI-QQ; MS2; CE:50 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T060

CH$NAME: Trigonelline
CH$NAME: Caffearin
CH$NAME: Betaine nicotinate
CH$NAME: Trigenelline
CH$NAME: Gynesine
CH$NAME: 1-Methylpyridinio-3-carboxylate
CH$NAME: N-Methylnicotinate
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C7H7NO2
CH$EXACT_MASS: 137.04768
CH$SMILES: C[n+1](c1)cc(cc1)C([O-1])=O
CH$IUPAC: InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
CH$LINK: CAS 535-83-1
CH$LINK: CHEBI 18123
CH$LINK: COMPTOX DTXSID2026230
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: KEGG C01004
CH$LINK: NIKKAJI J6.346K
CH$LINK: PUBCHEM SID:4250

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE: MS2
AC$MASS_SPECTROMETRY: ION_MODE: POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V

MS$FOCUSED_ION: PRECURSOR_M/Z 139
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-016u-9000000000-1638942a7b48eab1c7f7
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  39.1 297030.0 65.0
  41.2 509902.0 111.0
  42.1 336634.0 74.0
  50.1 69307.0 15.0
  51.1 574258.0 126.0
  52.1 599010.0 131.0
  53.2 826734.0 181.0
  54.2 39604.0 9.0
  65.2 4400990.0 962.0
  66.1 3222780.0 705.0
  67.0 1668320.0 365.0
  68.2 54455.5 12.0
  76.0 79208.0 17.0
  76.9 495050.0 108.0
  77.8 4212880.0 921.0
  79.2 4569310.0 999.0
  80.2 1168320.0 255.0
  91.3 89109.0 19.0
  91.9 4089110.0 894.0
  93.1 1896040.0 415.0
  94.2 1663370.0 364.0
  96.0 227723.0 50.0
  105.2 19802.0 4.0
  110.3 163366.0 36.0
  137.0 19802.0 4.0
  138.4 39604.0 9.0
//