ACCESSION: MSBNK-Keio_Univ-KO004203
RECORD_TITLE: Trigonelline; LC-ESI-QQ; MS2; CE:30 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 30 V

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

PK$SPLASH: splash10-0006-9200000000-1f392d4e498677997436
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  38.600 14851.5 1
  40.800 69307.0 1
  42.100 163366.5 3
  43.000 118812.0 2
  44.900 74257.5 2
  50.800 54455.5 1
  53.000 841585.0 18
  59.100 158416.0 3
  65.200 2955448.5 62
  66.000 212871.5 4
  67.100 3178221.0 66
  68.300 84158.5 2
  68.700 74257.5 2
  76.900 1089110.0 23
  77.900 12915854.5 269
  78.900 1688120.5 35
  80.200 485149.0 10
  80.700 39604.0 1
  82.300 168317.0 4
  90.900 34653.5 1
  92.100 47985196.5 999
  93.100 4816836.5 100
  94.100 42524795.0 885
  94.800 148515.0 3
  96.200 1772279.0 37
  104.900 69307.0 1
  106.500 29703.0 1
  108.100 74257.5 2
  110.100 6529709.5 136
  112.100 59406.0 1
  119.900 1128714.0 23
  121.300 19802.0 1
  122.900 29703.0 1
  135.900 1321783.5 28
  138.300 30653496.0 638
  153.900 143564.5 3
//