MassBank Record: TY000230



 Fortunellin; LC-ESI-ITTOF; MS2; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000230
RECORD_TITLE: Fortunellin; LC-ESI-ITTOF; MS2; [M-H]-
DATE: 2016.01.19 (Created 2010.10.15, modified 2011.05.06)
AUTHORS: Toshimitsu HAYASHI, Ken TANAKA
LICENSE: CC BY-SA

CH$NAME: Fortunellin CH$NAME: 7-[[2-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl]oxy]-5-hydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one CH$NAME: Acacetin 7-O-neohesperidoside CH$COMPOUND_CLASS: Natural Product; Flavonoid CH$FORMULA: C28H32O14 CH$EXACT_MASS: 592.17921 CH$SMILES: c(O)(c3)c(C(=O)2)c(cc3OC(O5)C(C(O)C(O)C(CO)5)OC(O4)C(O)C(O)C(O)C(C)4)OC(=C2)c(c1)ccc(OC)c1 CH$IUPAC: InChI=1S/C28H32O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-30,32-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1 CH$LINK: CAS 20633-93-6
AC$INSTRUMENT: LCMS-IT-TOF AC$INSTRUMENT_TYPE: LC-ESI-ITTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 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$CHROMATOGRAPHY: RETENTION_TIME 14.288700 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 268.032200 MS$FOCUSED_ION: PRECURSOR_M/Z 591.171200
PK$SPLASH: splash10-0159-0090000000-50c5d440f7e49f387865 PK$NUM_PEAK: 24 PK$PEAK: m/z int. rel.int. 211.037600 14436.000000 5 240.044700 34059.000000 12 267.057700 48538.000000 16 268.032200 2939230.000000 999 268.189600 50596.000000 17 268.331200 74004.000000 25 268.535900 38563.000000 13 269.040000 640213.000000 218 269.371100 19863.000000 7 270.034000 74433.000000 25 279.061700 16538.000000 6 281.039700 51041.000000 17 282.055600 15575.000000 5 283.057000 2545666.000000 865 283.218700 43239.000000 15 283.364300 58659.000000 20 283.574600 31338.000000 11 284.060300 642296.000000 218 285.065400 54453.000000 19 297.065500 23116.000000 8 305.068800 21546.000000 7 325.074400 63542.000000 22 367.083700 21604.000000 7 471.129300 18544.000000 6 //