ACCESSION: MSBNK-BS-BS001091
RECORD_TITLE: 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:48 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₇H₃₄O₂₀
CH$EXACT_MASS: 798.1643
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C\C6=CC(OC)=C(C=C6)O)=O)O)O)O)O
CH$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)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/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$LINK: INCHIKEY LNCLTICCQWMCNS-LDTVNHGTSA-N
CH$LINK: PUBCHEM CID:134747236

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 48 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8498-1505.31
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 540.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 797.1788
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-015c-1982000000-6be42b64761e024e4bbf
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  95.0200 46 46
  99.0143 156 156
  113.0246 312 312
  134.0359 236 236
  135.0418 39 39
  149.0589 43 43
  175.0241 96 96
  175.0367 43 43
  193.0500 531 531
  194.0546 39 39
  269.0456 999 999
  270.0491 165 165
  271.0457 47 47
  289.0590 74 74
  333.0446 330 330
  351.0572 112 112
  527.1079 56 56
//