ACCESSION: MSBNK-RIKEN_NPDepo-CB000251
RECORD_TITLE: Visnadine; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Plant, Coumarins, Chromans

CH$NAME: Visnadine
CH$COMPOUND_CLASS: Benzopyranoids
CH$FORMULA: C₂₁H₂₄O₇
CH$EXACT_MASS: 388.4212
CH$SMILES: CCC(C)C(=O)O[C@@H]1[C@H](OC(C)=O)c2c(ccc3ccc(=O)oc23)OC1(C)C
CH$IUPAC: InChI=1S/C21H24O7/c1-6-11(2)20(24)27-19-18(25-12(3)22)16-14(28-21(19,4)5)9-7-13-8-10-15(23)26-17(13)16/h7-11,18-19H,6H2,1-5H3/t11?,18-,19-/m1/s1
CH$LINK: CAS 477-32-7
CH$LINK: CHEMSPIDER 390669 9751
CH$LINK: INCHIKEY GVBNSPFBYXGREE-CDDDFZJFSA-N
CH$LINK: PUBCHEM CID:16397401

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$SPLASH: splash10-004i-0069200000-edfcd86ef14aebacd4aa
PK$NUM_PEAK: 142
PK$PEAK: m/z int. rel.int.
  142.4000 221705.8438 35
  226.3000 420449.9688 68
  226.4000 793156.6250 129
  226.5000 1001351.5000 164
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  227.2000 1230197.7500 202
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  227.6000 256498.2969 41
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  227.8000 244107.4375 39
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  244.3000 263568.7813 42
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  795.2000 193843.8281 31
  795.3000 138119.8594 21
//