ACCESSION: MSBNK-BS-BS001094
RECORD_TITLE: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl 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$NAME: 4'-O-(Glucuronyl-(1-3)-2'-E-Feruloyl-O-glucuronyl)-(1-2)-glucuronyl Apigenin (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$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 410.4 sec

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

PK$SPLASH: splash10-004i-0000101009-bd3c970fdcc7af7c289a
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  271.0592 48 48
  271.0991 13 13
  343.1565 11 11
  360.1096 10 10
  360.1831 108 108
  415.1577 72 72
  416.1615 14 14
  441.1719 83 83
  442.1750 20 20
  447.0909 69 69
  455.1509 46 46
  463.1767 17 17
  471.1846 12 12
  495.1819 28 28
  524.2032 12 12
  559.1794 30 30
  563.1392 11 11
  589.1905 110 110
  590.1933 37 37
  619.2016 74 74
  624.2289 16 16
  629.1836 42 42
  630.1867 15 15
  659.1949 44 44
  659.2568 17 17
  667.2969 32 32
  668.3004 18 18
  674.1765 12 12
  681.2770 38 38
  799.1682 26 26
  800.1711 14 14
  945.1944 124 124
  946.1981 57 57
  947.2003 19 19
  961.2250 75 75
  962.2292 19 19
  967.1756 12 12
  975.2050 999 999
  976.2083 487 487
  977.2114 167 167
  978.2143 42 42
  997.1862 78 78
  998.1062 11 11
  998.1887 23 23
  1028.1163 39 39
  1029.1217 19 19
//