ACCESSION: MSBNK-BS-BS001095
RECORD_TITLE: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR); LC-ESI-QTOF; MS2; CE:55 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$NAME: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₃H₄₂O₂₆
CH$EXACT_MASS: 974.1964
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(O)=O)O)O)O)OC(/C=C/C7=CC=C(C(OC)=C7)O)=O)O)O)O)O
CH$IUPAC: InChI=1S/C43H42O26/c1-61-22-10-14(2-8-18(22)45)3-9-24(48)64-37-32(65-41-30(53)26(49)27(50)33(66-41)38(55)56)31(54)35(40(59)60)68-43(37)69-36-29(52)28(51)34(39(57)58)67-42(36)62-17-6-4-15(5-7-17)21-13-20(47)25-19(46)11-16(44)12-23(25)63-21/h2-13,26-37,41-46,49-54H,1H3,(H,55,56)(H,57,58)(H,59,60)/b9-3+/t26-,27-,28-,29-,30+,31-,32-,33-,34-,35-,36+,37+,41+,42+,43-/m0/s1
CH$LINK: INCHIKEY DZQSHMPRUIQXPF-LDHFKLKISA-N
CH$LINK: PUBCHEM CID:134728632

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8499-1505.31
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 410.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 973.2698
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0r00-0532090100-0431b1ca2508a6e58129
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  95.0195 22 22
  99.0146 118 118
  101.0305 22 22
  103.0082 41 41
  113.0241 376 376
  114.0283 25 25
  131.0346 22 22
  133.0135 21 21
  134.0363 36 36
  139.0018 26 26
  157.0135 84 84
  175.0251 91 91
  193.0352 192 192
  269.0448 437 437
  270.0487 51 51
  289.0558 52 52
  333.0453 110 110
  351.0564 317 317
  352.0593 46 46
  393.0653 31 31
  447.0760 49 49
  465.0882 83 83
  483.1002 21 21
  491.0721 20 20
  509.0783 999 999
  510.0812 189 189
  511.0852 41 41
  527.0903 286 286
  528.0952 54 54
  529.0955 20 20
  703.1336 193 193
  704.1371 52 52
  779.1467 44 44
//