MassBank Record: TY000154

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Pectolinarin; LC-ESI-ITTOF; MS; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: TY000154
RECORD_TITLE: Pectolinarin; 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$NAME: Pectolinarin
CH$NAME: 7-[[6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-6-methoxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: Pectolinaroside
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C29H34O15
CH$EXACT_MASS: 622.1897699999999531428329646587371826171875
CH$SMILES: c(c3)(c1c(c(c3OC(O4)C(O)C(O)C(O)C(COC(O5)C(O)C(C(C5C)O)O)4)OC)O)OC(c(c2)ccc(OC)c2)=CC1=O
CH$IUPAC: InChI=1S/C29H34O15/c1-11-20(31)23(34)25(36)28(41-11)40-10-18-21(32)24(35)26(37)29(44-18)43-17-9-16-19(22(33)27(17)39-3)14(30)8-15(42-16)12-4-6-13(38-2)7-5-12/h4-9,11,18,20-21,23-26,28-29,31-37H,10H2,1-3H3/t11-,18+,20-,21+,23+,24-,25+,26+,28+,29+/m0/s1
CH$LINK: CAS 28978-02-1
CH$LINK: COMPTOX DTXSID70951590
CH$LINK: INCHIKEY DUXQKCCELUKXOE-CBBZIXHGSA-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 14.260000 min
AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN

MS$FOCUSED_ION: BASE_PEAK 623.193800

PK$SPLASH: splash10-00di-0001009000-d47f444ddfb2b3ab9268
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  300.060100 487779.000000 42
  301.059700 72360.000000 6
  314.069300 57380.000000 5
  315.092000 1284938.000000 111
  316.082100 130303.000000 11
  477.142300 1622879.000000 140
  478.150400 113491.000000 10
  593.169800 244103.000000 21
  623.193800 11608209.000000 999
  623.433700 143745.000000 12
  623.649700 166595.000000 14
  623.961700 166809.000000 14
  624.201700 3723789.000000 320
  625.210500 988681.000000 85
  626.003700 54841.000000 5
  626.196100 274063.000000 24
  645.166500 72360.000000 6
  1578.447000 77184.000000 7
//