ACCESSION: MSBNK-RIKEN-PR020067
RECORD_TITLE: Maritimein; LC-ESI-QTOF; MS
DATE: 2016.01.19 (Created 2007.08.31, modified 2011.05.06)
AUTHORS: Tohge T, Plant Science Center, RIKEN.
LICENSE: CC BY-SA

CH$NAME: Maritimetin-6-O-glucoside
CH$NAME: maritimetin-6-O-glucoside
CH$NAME: Maritimein
CH$NAME: (2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-benzofuran-3-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₀O₁₁
CH$EXACT_MASS: 448.10056
CH$SMILES: OCC(O1)C(O)C(O)C(O)C1Oc(c4)c(O)c(o2)c(c4)c(=O)c(=Cc(c3)cc(O)c(O)c3)2
CH$IUPAC: InChI=1S/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
CH$LINK: CAS 490-54-0
CH$LINK: NIKKAJI J12.579B
CH$LINK: PUBCHEM CID:6450184
CH$LINK: INCHIKEY SYRURBPRFQUYQS-RHEJLWEFSA-N

AC$INSTRUMENT: UPLC Q-Tof Premier, Waters
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 5.0 V
AC$MASS_SPECTROMETRY: DATAFORMAT Centroid
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 600.0 L/Hr
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 350 C
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE LOW-ENERGY CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: SCANNING 0.6 sec/scan (m/z = 200-1200)
AC$MASS_SPECTROMETRY: SOURCE_TEMPERATURE 100 C
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE 3.0 kV
AC$CHROMATOGRAPHY: COLUMN_NAME ACQUITY UPLC BEH C18 2.1 by 100 mm (Waters, Milford, MA,USA)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0/100 at 0 min, 15/85 at 5 min, 21/79 at 20 min, 90/10 at 24 min, 95/5 at 26 min, 0/100, 30 min.
AC$CHROMATOGRAPHY: FLOW_RATE 0.5 ml/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.17 min
AC$CHROMATOGRAPHY: SAMPLING_CONE 23.0 V
AC$CHROMATOGRAPHY: SOLVENT A CH3CN(0.1%TFA)
AC$CHROMATOGRAPHY: SOLVENT B H2O(0.1%TFA)

MS$FOCUSED_ION: FULL_SCAN_FRAGMENT_ION_PEAK 449/287
MS$FOCUSED_ION: ION_TYPE [M+H]+
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 10
MS$DATA_PROCESSING: WHOLE MassLynx 4.1

PK$SPLASH: splash10-0002-0040900000-fe7d223b891ae6743760
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  285.0518 263.0 137
  286.0650 43.85 23
  287.0667 687.8 357
  288.0799 130.5 68
  288.9829 21.66 11
  447.1015 31.58 16
  449.1162 1922 999
  450.1338 306.5 159
  451.0610 103.2 54
  452.0709 45.92 24
  453.0446 22.44 12
  897.2263 173.1 90
  898.2364 67.69 35
  899.2009 24.48 13
//