ACCESSION: MSBNK-BS-BS001081
RECORD_TITLE: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M+H]+
DATE: 2017.12.01 (Created 2014.09.03)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₆H₃₂O₁₉
CH$EXACT_MASS: 768.1538
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C/C6=CC=C(C=C6)O)=O)O)O)O)O
CH$IUPAC: InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1
CH$LINK: INCHIKEY NCJNNMWJQIKYLO-FRVSQPBBSA-N
CH$LINK: PUBCHEM CID:134751759

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$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 458.4 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-01b9-0000000900-d750f7c8d832b3f71c21
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  271.0594 41 41
  323.0792 15 15
  447.0910 26 26
  447.2216 15 15
  467.2475 18 18
  489.2293 13 13
  769.1624 999 999
  770.1657 398 398
  771.1682 116 116
  772.1707 23 23
  791.1447 34 34
  792.1473 14 14
//