ACCESSION: MSBNK-RIKEN_NPDepo-CB000084
RECORD_TITLE: Nivalidine; 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: Isoquinoline alkaloids, Amaryllidaceae alkaloids
CH$NAME: Nivalidine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C17H19NO2
CH$EXACT_MASS: 269.3465
CH$SMILES: COc1ccc2c(c1O)-c1ccccc1CCN(C)C2
CH$IUPAC: InChI=1S/C17H19NO2/c1-18-10-9-12-5-3-4-6-14(12)16-13(11-18)7-8-15(20-2)17(16)19/h3-8,19H,9-11H2,1-2H3
CH$LINK: CAS
18126-83-5
CH$LINK: CHEMSPIDER
30147
CH$LINK: INCHIKEY
ZGZXDJPQXTUPSG-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID60171088
CH$LINK: PUBCHEM
CID:32523
AC$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$SPLASH: splash10-00xr-0190000000-3bec780083e5051dfb99
PK$NUM_PEAK: 290
PK$PEAK: m/z int. rel.int.
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