ACCESSION: MSBNK-BS-BS001100
RECORD_TITLE: 7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.01.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 7-O-(2'-Feruloylglucuronyl)-(1-2)-glucuronyl Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₇H₃₄O₂₀
CH$EXACT_MASS: 798.1643
CH$SMILES: O=C1C2=C(OC(=C1)C3=CC=C(C=C3)O)C=C(C=C2O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)OC(/C=C/C6=CC=C(C(OC)=C6)O)=O)O)O)C(O)=O
CH$IUPAC: InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-11-19(40)25-20(41)13-21(53-23(25)12-17)15-4-6-16(38)7-5-15/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1
CH$LINK: INCHIKEY TVHAXOXLQDESPI-OJBICJBZSA-N
CH$LINK: PUBCHEM CID:134768871

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0085
AC$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 414 sec

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

PK$SPLASH: splash10-0002-0000000900-bbc4cb39b1232655cdd4
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  269.0452 23 23
  527.1038 34 34
  528.1052 7 7
  556.0020 10 10
  597.2392 14 14
  767.1455 30 30
  768.1487 10 10
  781.1268 7 7
  796.1454 6 6
  797.1565 999 999
  798.1600 402 402
  799.1625 113 113
  800.1651 19 19
  819.1381 22 22
  820.1403 8 8
//