ACCESSION: MSBNK-Keio_Univ-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$LINK: KEGG C01004
CH$LINK: NIKKAJI J6.346K
CH$LINK: PUBCHEM SID:4250
CH$LINK: INCHIKEY WWNNZCOKKKDOPX-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2026230

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.
  39.100 297030.0 65
  41.200 509901.5 111
  42.100 336634.0 74
  50.100 69307.0 15
  51.100 574258.0 126
  52.100 599010.5 131
  53.200 826733.5 181
  54.200 39604.0 9
  65.200 4400994.5 962
  66.100 3222775.5 705
  67.000 1668318.5 365
  68.200 54455.5 12
  76.000 79208.0 17
  76.900 495050.0 108
  77.800 4212875.5 921
  79.200 4569311.5 999
  80.200 1168318.0 255
  91.300 89109.0 19
  91.900 4089113.0 894
  93.100 1896041.5 415
  94.200 1663368.0 364
  96.000 227723.0 50
  105.200 19802.0 4
  110.300 163366.5 36
  137.000 19802.0 4
  138.400 39604.0 9
//