ACCESSION: MSBNK-RIKEN_NPDepo-CB000054
RECORD_TITLE: Convolicine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant
COMMENT: SubCategory_DNP: Alkaloids derived from ornithine, Tropane alkaloids
CH$NAME: Convolicine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C18H23NO5
CH$EXACT_MASS: 333.3877
CH$SMILES: COc1ccc(C(=O)OC2CC3CCC(C2)N3C(C)=O)cc1OC
CH$IUPAC: InChI=1S/C18H23NO5/c1-11(20)19-13-5-6-14(19)10-15(9-13)24-18(21)12-4-7-16(22-2)17(8-12)23-3/h4,7-8,13-15H,5-6,9-10H2,1-3H3
CH$LINK: CAS
72994-86-6
CH$LINK: INCHIKEY
HZEOENYXYFFKIU-UHFFFAOYSA-N
CH$LINK: PUBCHEM
CID:3788763
AC$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$SPLASH: splash10-001i-0908001000-8478df8062d6b10a22a4
PK$NUM_PEAK: 131
PK$PEAK: m/z int. rel.int.
109.4000 496094.1563 63
109.5000 1848927.3750 238
109.6000 2833465.5000 365
109.7000 3693135.0000 477
109.8000 4054960.5000 523
109.9000 3643946.0000 470
110.0000 3701753.0000 478
110.1000 3850646.2500 497
110.2000 3614936.2500 466
110.3000 3436701.5000 443
110.4000 3092218.7500 399
110.5000 2158765.5000 278
110.6000 732533.3750 93
110.7000 361586.4375 45
110.8000 346325.8438 43
110.9000 421077.4375 53
111.0000 433726.0313 55
111.1000 418743.9688 53
111.2000 423570.0313 53
111.3000 327273.3438 41
111.4000 304190.2813 38
111.5000 183232.7813 22
138.8000 204366.8750 25
138.9000 231586.6094 28
139.0000 172692.2500 21
151.3000 205321.4531 25
151.4000 2199310.5000 283
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666.4000 261272.4219 32
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668.5000 173447.9844 21
668.6000 172321.0000 21
668.8000 177902.8438 22
668.9000 181376.6094 22
669.0000 194104.7813 24
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