MassBank Record: MSBNK-RIKEN_NPDepo-CB000331
ACCESSION: MSBNK-RIKEN_NPDepo-CB000331
RECORD_TITLE: Carmine red; LC-ESI-QQQ; MS; [M+H]+
DATE: 2018.04.04
AUTHORS: Nogawa T, Okano A, CSRS, RIKEN
LICENSE: CC BY
COMMENT: Origin: Animal, Organic chemicals, Polycyclic compounds, Carmines
CH$NAME: Carmine red
CH$COMPOUND_CLASS: Polycyclic aromatic natural products
CH$FORMULA: C22H20O13
CH$EXACT_MASS: 492.3969
CH$SMILES: Cc1c(C(=O)O)c(O)cc2c1C(=O)c1c(O)c([C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c(O)c1C2=O
CH$IUPAC: InChI=1S/C22H20O13/c1-4-8-5(2-6(24)9(4)22(33)34)13(25)10-11(15(8)27)16(28)12(18(30)17(10)29)21-20(32)19(31)14(26)7(3-23)35-21/h2,7,14,19-21,23-24,26,28-32H,3H2,1H3,(H,33,34)/t7-,14-,19+,20-,21-/m1/s1
CH$LINK: CAS
1260-17-9
CH$LINK: CHEMSPIDER
8430568
CH$LINK: INCHIKEY
DGQLVPJVXFOQEV-NGOCYOHBSA-N
CH$LINK: PUBCHEM
CID:14749
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: splash10-0006-0432900000-9c9c1eaa148ad79f5973
PK$NUM_PEAK: 293
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