MassBank Record: MSBNK-RIKEN_NPDepo-CB000447
ACCESSION: MSBNK-RIKEN_NPDepo-CB000447
RECORD_TITLE: Centaurepensin; 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: Sesquiterpenoids
CH$NAME: Centaurepensin
CH$COMPOUND_CLASS: Terpenoids
CH$FORMULA: C19H24Cl2O7
CH$EXACT_MASS: 435.3049
CH$SMILES: C=C1C[C@H](OC(=O)C(C)(O)CCl)C2C(=C)C(=O)O[C@@H]2C2C1C[C@H](O)[C@]2(O)CCl
CH$IUPAC: InChI=1S/C19H24Cl2O7/c1-8-4-11(27-17(24)18(3,25)6-20)13-9(2)16(23)28-15(13)14-10(8)5-12(22)19(14,26)7-21/h10-15,22,25-26H,1-2,4-7H2,3H3/t10?,11-,12-,13?,14?,15-,18?,19+/m0/s1
CH$LINK: CAS
60134-08-9
CH$LINK: CHEMSPIDER
90628
CH$LINK: INCHIKEY
NUVAJKJDTZTFLK-VIAULTQHSA-N
CH$LINK: PUBCHEM
CID:24867659
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: splash10-00di-0140700090-33619e5029a029405253
PK$NUM_PEAK: 489
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//
