ACCESSION: MSBNK-BS-BS001090
RECORD_TITLE: 4'-O-(2'-Z-Feruloyl GluA(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
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 540.6 sec

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

PK$SPLASH: splash10-0002-0020000910-908b44a0cafae47a03b6
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  269.0457 121 121
  269.0816 70 70
  270.0486 3 3
  270.0840 1 1
  285.0765 256 256
  286.0794 47 47
  311.0545 11 11
  527.1029 76 76
  528.1062 4 4
  556.0020 9 9
  557.0048 1 1
  593.1860 20 20
  687.1910 20 20
  781.1218 40 40
  781.1441 2 2
  782.1292 10 10
  787.2850 15 15
  788.2763 1 1
  797.1580 999 999
  798.1601 411 411
  799.1640 118 118
  799.2615 11 11
  800.1667 13 13
  819.1384 134 134
  820.1422 60 60
  821.0978 2 2
  821.1483 16 16
  821.3752 7 7
  827.1658 29 29
  828.1531 1 1
  828.1740 8 8
  829.1415 1 1
  897.0797 31 31
  897.3314 2 2
  898.0939 7 7
  909.1042 15 15
  909.4172 9 9
//