ACCESSION: MSBNK-RIKEN_NPDepo-CB000109
RECORD_TITLE: Hernandezine; 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, Benzylisoquinoline alkaloids

CH$NAME: Hernandezine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₃₉H₄₄N₂O₇
CH$EXACT_MASS: 652.7947
CH$SMILES: COc1ccc2cc1Oc1ccc(cc1)C[C@H]1c3cc(c(OC)cc3CCN1C)Oc1c(OC)c(OC)c(OC)c3c1[C@H](C2)N(C)CC3
CH$IUPAC: InChI=1S/C39H44N2O7/c1-40-16-14-25-21-32(43-4)34-22-28(25)29(40)18-23-8-11-26(12-9-23)47-33-20-24(10-13-31(33)42-3)19-30-35-27(15-17-41(30)2)36(44-5)38(45-6)39(46-7)37(35)48-34/h8-13,20-22,29-30H,14-19H2,1-7H3/t29-,30-/m0/s1
CH$LINK: CAS 6681-13-6
CH$LINK: CHEMSPIDER 65282
CH$LINK: INCHIKEY FUZMQNZACIFDBL-KYJUHHDHSA-N
CH$LINK: COMPTOX DTXSID40216926
CH$LINK: PUBCHEM CID:72343

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$SPLASH: splash10-004i-0009001000-06c0f6a23f9bd8732112
PK$NUM_PEAK: 135
PK$PEAK: m/z int. rel.int.
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//