ACCESSION: MSBNK-Keio_Univ-KO004204
RECORD_TITLE: Trigonelline; LC-ESI-QQ; MS2; CE:40 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 40 V

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

PK$SPLASH: splash10-0006-9000000000-2a8b2c8721614293a8f3
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.200 89109.0 5
  40.900 514852.0 27
  41.900 341584.5 18
  43.100 79208.0 4
  45.000 69307.0 4
  51.200 509901.5 26
  52.000 232673.5 12
  53.100 1841586.0 95
  54.100 19802.0 1
  59.000 74257.5 4
  64.900 8301988.5 428
  66.000 2158418.0 111
  67.200 3495053.0 180
  68.000 143564.5 7
  69.200 49505.0 3
  76.900 1257427.0 65
  77.900 13331696.5 687
  79.100 6554462.0 338
  80.100 1405942.0 72
  82.300 123762.5 6
  89.900 44554.5 2
  90.800 128713.0 7
  91.900 19396059.0 999
  93.100 6440600.5 332
  94.100 14663381.0 755
  95.200 99010.0 5
  96.200 1168318.0 60
  104.900 113861.5 6
  110.300 1861388.0 96
  119.900 44554.5 2
  123.800 39604.0 2
  135.900 227723.0 12
  138.000 1346536.0 69
//