ACCESSION: MSBNK-RIKEN_NPDepo-CB000334
RECORD_TITLE: Podophyllotoxin; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Organic chemicals, Polycyclic compounds, Naphthalenes

CH$NAME: Podophyllotoxin
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C₂₂H₂₂O₈
CH$EXACT_MASS: 414.4158
CH$SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@H](O)C3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC
CH$IUPAC: InChI=1S/C22H22O8/c1-25-16-4-10(5-17(26-2)21(16)27-3)18-11-6-14-15(30-9-29-14)7-12(11)20(23)13-8-28-22(24)19(13)18/h4-7,13,18-20,23H,8-9H2,1-3H3/t13?,18-,19+,20+/m1/s1
CH$LINK: CAS 518-28-5
CH$LINK: CHEMSPIDER 10162 4699 24774779 25027419
CH$LINK: INCHIKEY YJGVMLPVUAXIQN-DPUNPDONSA-N
CH$LINK: PUBCHEM CID:6610290

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$SPLASH: splash10-014j-0003900020-533f7364ae1b8d7b7fb2
PK$NUM_PEAK: 202
PK$PEAK: m/z int. rel.int.
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//