MassBank Record: TY000135



 Fortunellin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TY000135
RECORD_TITLE: Fortunellin; LC-ESI-ITTOF; MS; [(M+CH3COOH)-H]-
DATE: 2016.01.19 (Created 2010.07.16, 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 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$CHROMATOGRAPHY: RETENTION_TIME 13.289117 min AC$CHROMATOGRAPHY: SOLVENT (A)5 mM ammonium acetate, (B)CH3CN
MS$FOCUSED_ION: BASE_PEAK 651.196500
PK$SPLASH: splash10-0udl-0110069200-e60d21b182467b29e25d PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 268.032200 162075.000000 9 283.057000 230369.000000 12 590.983800 188417.000000 10 591.170700 15492871.000000 818 591.381000 193025.000000 10 591.591300 270411.000000 14 591.941900 219367.000000 12 592.175800 4259350.000000 225 592.900900 105559.000000 6 593.181700 1510186.000000 80 627.145900 220502.000000 12 628.132900 220502.000000 12 629.144900 227504.000000 12 651.196500 18922569.000000 999 651.638000 372801.000000 20 652.202300 5592952.000000 295 653.208900 1583548.000000 84 654.167100 2595179.000000 137 655.175200 563051.000000 30 705.165700 6113883.000000 323 706.161300 1883662.000000 99 707.157500 385118.000000 20 708.154500 128260.000000 7 888.937700 196554.000000 10 951.664100 162075.000000 9 1017.049100 128260.000000 7 1183.344900 2220962.000000 117 1184.369900 1224244.000000 65 1185.362200 706561.000000 37 1186.355000 267635.000000 14 1191.424500 196554.000000 10 1243.357800 2136642.000000 113 1243.866200 128260.000000 7 1244.374600 1499701.000000 79 1245.391700 533348.000000 28 1246.375400 162075.000000 9 //