ACCESSION: MSBNK-RIKEN_NPDepo-CB000042
RECORD_TITLE: Heliotrine; 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, Pyrrolizidine alkaloids

CH$NAME: Heliotrine
CH$COMPOUND_CLASS: Alkaloids
CH$FORMULA: C₁₆H₂₇NO₅
CH$EXACT_MASS: 313.3973
CH$SMILES: COC(C)C(O)(C(=O)OCC1=CCN2CCC(O)[C@@H]12)C(C)C
CH$IUPAC: InChI=1S/C16H27NO5/c1-10(2)16(20,11(3)21-4)15(19)22-9-12-5-7-17-8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13?,14-,16?/m1/s1
CH$LINK: CAS 303-33-3
CH$LINK: CHEMSPIDER 8977 792587 184640
CH$LINK: INCHIKEY LMFKRLGHEKVMNT-XUKJDLPSSA-N
CH$LINK: PUBCHEM CID:44654813

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$SPLASH: splash10-03di-0409000000-5fdcf7f93885c3f1b5c2
PK$NUM_PEAK: 80
PK$PEAK: m/z int. rel.int.
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//