ACCESSION: MSBNK-RIKEN_NPDepo-CB000026
RECORD_TITLE: Lobeline; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: Formula(Parent): C22H27NO2
COMMENT: Bottle Name:Lobeline hemisulfate
COMMENT: PRIME Parent Name:Lobeline
COMMENT: PRIME in-house No.:V0345
COMMENT: SubCategory_DNP: Alkaloids derived from lysine, Lobelia alkaloids

CH$NAME: Lobron
CH$NAME: Lobelina
CH$NAME: Lobelinum
CH$NAME: 2-(6-((2S)-2-hydroxy-2-phenylethyl)-1-methyl(2-piperidyl))-1-phenylethan-1-one
CH$NAME: Lobeline
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₂₂H₂₇NO₂
CH$EXACT_MASS: 337.466
CH$SMILES: CN1C(CC(=O)c2ccccc2)CCCC1C[C@H](O)c1ccccc1
CH$IUPAC: InChI=1S/C22H27NO2/c1-23-19(15-21(24)17-9-4-2-5-10-17)13-8-14-20(23)16-22(25)18-11-6-3-7-12-18/h2-7,9-12,19-21,24H,8,13-16H2,1H3/t19?,20?,21-/m0/s1
CH$LINK: CAS 90-69-7
CH$LINK: CHEMSPIDER 3808
CH$LINK: INCHIKEY MXYUKLILVYORSK-CBNMVNINSA-N
CH$LINK: PUBCHEM CID:12110134

AC$INSTRUMENT: ABSciex API3200 LC/MS system
AC$INSTRUMENT_TYPE: LC-ESI-QQQ
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-000i-0039000000-db7274975e2317c69a51
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
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//