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MassBank Record: TY000217

Isoengelitin; LC-ESI-ITTOF; MS; [M-H]-

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

ACCESSION: TY000217
RECORD_TITLE: Isoengelitin; LC-ESI-ITTOF; MS; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Isoengelitin
CH$NAME: (2R,3S)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-benzopyran-4-one
CH$NAME: (2R-cis)-3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-2,3-dihydro-5,7-dihydroxy-2-(4-hydroxyphenyl)-4H-1-Benzopyran-4-one
CH$NAME: Isoengeletin
CH$COMPOUND_CLASS: Natural Product; Flavonoid
CH$FORMULA: C21H22O10
CH$EXACT_MASS: 434.12130
CH$SMILES: Oc(c4)ccc(c4)C(O1)C(OC([H])(O3)C(O)C(O)C(O)C(C)3)C(=O)c(c(O)2)c(cc(O)c2)1
CH$IUPAC: InChI=1S/C21H22O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-25,27-28H,1H3/t8-,15-,17+,18+,19+,20+,21-/m0/s1
CH$LINK: CAS 30987-58-7
CH$LINK: INCHIKEY VQUPQWGKORWZII-RPJYBVRZSA-N

AC$INSTRUMENT: LCMS-IT-TOF
AC$INSTRUMENT_TYPE: LC-ESI-ITTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: CDL_TEMPERATURE 200 C
AC$MASS_SPECTROMETRY: INTERFACE_VOLTAGE -3.50 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 12.472450 min
AC$CHROMATOGRAPHY: SOLVENT A 5 mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B CH3CN

MS$FOCUSED_ION: BASE_PEAK 433.111600

PK$SPLASH: splash10-001i-0000900010-d5df25f86bcf678332d6
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  269.040000 2521613.000000 55
  270.049800 230619.000000 5
  287.064500 639988.000000 14
  432.971700 324877.000000 7
  433.111600 45602196.000000 999
  433.311700 790474.000000 17
  433.491700 1076443.000000 24
  433.751800 545898.000000 12
  434.112200 10239358.000000 224
  435.113800 1858316.000000 41
  436.116700 496797.000000 11
  469.087400 341485.000000 7
  496.106100 1655998.000000 36
  497.112600 378505.000000 8
  547.117300 3399386.000000 74
  548.106700 620508.000000 14
  549.097000 302564.000000 7
  867.239400 5456178.000000 120
  868.230100 2427976.000000 53
  869.249800 790629.000000 17
  870.241700 152012.000000 3
//

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