MassBank Record: BS001215



 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:42 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS001215
RECORD_TITLE: 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:42 eV; [M-H]-
DATE: 2017.12.01 (2015.04.28)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

CH$NAME: 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR) CH$COMPOUND_CLASS: Natural Product; N/A CH$FORMULA: C27H26O17 CH$EXACT_MASS: 622.1170 CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)O)O)O)O CH$IUPAC: InChI=1S/C27H26O17/c28-9-5-11(29)15-12(30)7-13(41-14(15)6-9)8-1-3-10(4-2-8)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1 CH$LINK: INCHIKEY NZZPSBRODDDVIU-DBFWEQBMSA-N
AC$INSTRUMENT: Bruker impact HD AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 42 eV AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018 AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500 AC$CHROMATOGRAPHY: COLUMN_NAME Waters Acquity BEH C18 1.7um x 2.1 x 150 mm AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 20/80 at 35 min; 5/95 at 35 min, 5/95 at 38 min; 95/5 at 38.1 min, 95/5 at 45 min AC$CHROMATOGRAPHY: FLOW_RATE FLOW_RATE 560 uL / min AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05 % formic acid AC$CHROMATOGRAPHY: RETENTION_TIME 300.24 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 621.1104 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0i00-0985000000-bc0ca647c8fda0bf2219 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 99.0072 133 133 101.0247 13 13 103.0027 74 74 113.0237 622 622 114.0266 7 7 115.0024 29 29 117.0193 15 15 131.0346 13 13 157.0143 46 46 175.0235 147 147 193.0340 303 303 235.0449 50 50 269.0442 999 999 270.0475 128 128 289.0568 88 88 351.0558 659 659 352.0593 63 63 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)