ACCESSION: MSBNK-Univ_Toyama-TY000086
RECORD_TITLE: Barbaloin; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2008.12.13, modified 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$CHROMATOGRAPHY: RETENTION_TIME 808.700 sec
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT 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
//