MassBank Record: MSBNK-Keio_Univ-KO004205
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
//