ACCESSION: MSBNK-RIKEN_NPDepo-CB000326
RECORD_TITLE: Carminomycin I; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Microbe, Organic chemicals, Polycyclic compounds, Anthracenes
CH$NAME: Carminomycin I
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C26H27NO10
CH$EXACT_MASS: 513.5058
CH$SMILES: CC(=O)[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O
CH$IUPAC: InChI=1S/C26H27NO10/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3/t9-,13-,15-,16-,21+,26-/m0/s1
CH$LINK: CAS
39472-31-6
CH$LINK: CHEMSPIDER
35080 380678 391926
CH$LINK: INCHIKEY
XREUEWVEMYWFFA-CSKJXFQVSA-N
CH$LINK: COMPTOX
DTXSID3022742
CH$LINK: PUBCHEM
CID:443831
AC$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$SPLASH: splash10-03fr-1603090000-eab04d771199a7ed2ded
PK$NUM_PEAK: 174
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