ACCESSION: MSBNK-Univ_Toyama-TY000189
RECORD_TITLE: Capreoside; LC-ESI-ITTOF; MS; [M+H]+
DATE: 2016.01.19 (Created 2010.10.14, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Capreoside
CH$NAME: 7-[(6-O-alpha-L-Arabinofuranosyl-beta-D-glucopyranosyl)oxy]-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Diosmetin-7-arabinoglucoside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C₂₇H₃₀O₁₅
CH$EXACT_MASS: 594.15847
CH$SMILES: C(C5O)(CO)OC(C5O)OCC(O1)C(C(C(C1Oc(c4)cc(O2)c(c4O)C(C=C2c(c3)cc(O)c(OC)c3)=O)O)O)O
CH$IUPAC: InChI=1S/C27H30O15/c1-37-15-3-2-10(4-12(15)29)16-7-14(31)20-13(30)5-11(6-17(20)40-16)39-27-25(36)23(34)22(33)19(42-27)9-38-26-24(35)21(32)18(8-28)41-26/h2-7,18-19,21-30,32-36H,8-9H2,1H3/t18-,19+,21-,22+,23-,24+,25+,26+,27+/m0/s1
CH$LINK: CAS 7077-96-5
CH$LINK: INCHIKEY GHYGFLACCCIQKR-FZDLENLWSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$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$MASS_SPECTROMETRY: SCANNING 0.1 sec/scan (m/z = 200-2000)
AC$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 11.543333 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 595.160900

PK$SPLASH: splash10-0002-0000090000-e75786075a248691688f
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  258.047900 209695.000000 14
  286.045300 195400.000000 13
  287.037600 59238.000000 4
  301.076300 1359837.000000 90
  302.060900 289228.000000 19
  433.098600 59238.000000 4
  463.119800 2032886.000000 135
  464.133700 268783.000000 18
  595.160900 15056081.000000 999
  595.395300 195680.000000 13
  595.653300 271202.000000 18
  595.934800 170652.000000 11
  596.169400 4795870.000000 318
  596.591800 122713.000000 8
  596.920400 56617.000000 4
  597.178700 1315412.000000 87
  598.165400 207800.000000 14
  617.139200 438616.000000 29
  618.142300 178458.000000 12
  633.116600 75163.000000 5
  1211.299500 138492.000000 9
  1212.303100 102122.000000 7
//