MassBank Record: TY000086

Home Search Record Index Data Privacy Imprint


Barbaloin; LC-ESI-ITTOF; MS; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: TY000086
RECORD_TITLE: Barbaloin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (2008.12.13, 2012.05.21)
AUTHORS: Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Barbaloin CH$NAME: 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (10S)- CH$NAME: 9(10H)-Anthracenone, 10-beta-D-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)-, (S)- CH$NAME: Anthrone, 10-glucopyranosyl-1,8-dihydroxy-3-(hydroxymethyl)- CH$NAME: Aloin CH$NAME: Aloin A CH$NAME: Barbaloin A CH$NAME: NSC 407305 CH$COMPOUND_CLASS: Natural Product; Anthraquinone CH$FORMULA: C21H22O9 CH$EXACT_MASS: 418.12638 CH$SMILES: OCc(c4)cc(c(c(O)4)2)C([H])(c(c3)c(c(O)cc3)C(=O)2)C([H])(O1)C(O)C(O)C(O)C(CO)1 CH$IUPAC: InChI=1S/C21H22O9/c22-6-8-4-10-14(21-20(29)19(28)17(26)13(7-23)30-21)9-2-1-3-11(24)15(9)18(27)16(10)12(25)5-8/h1-5,13-14,17,19-26,28-29H,6-7H2/t13-,14+,17-,19+,20-,21+/m1/s1 CH$LINK: CAS 1415-73-2 CH$LINK: NIKKAJI J34.737J CH$LINK: PUBCHEM CID:12305761 CH$LINK: INCHIKEY AFHJQYHRLPMKHU-OSYMLPPYSA-N CH$LINK: COMPTOX DTXSID0045967
AC$INSTRUMENT: Shimadzu LC20A-IT-TOFMS AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE +4.50 kV AC$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan AC$MASS_SPECTROMETRY: SCANNING_RANGE 100-1500 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Atlantis T3 (2.1 x 150 mm, 5 um) AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C AC$CHROMATOGRAPHY: FLOW_GRADIENT 10 % B to 100 % B/40 min AC$CHROMATOGRAPHY: FLOW_RATE 0.2 ml/min AC$CHROMATOGRAPHY: RETENTION_TIME 808.700 AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: ION_TYPE [M+H]+
PK$SPLASH: splash10-014i-0000900000-84d481d052aa3b62e6f2 PK$ANNOTATION: m/z type 854 [2M+NH4]+ PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 401.1176 6194632 53 419.1317 116700801 999 420.1342 28560839 244 854.2835 7201988 62 //