ACCESSION: MSBNK-BS-BS001087
RECORD_TITLE: 4'-O-(2'-E-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$NAME: 4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₇H₃₄O₂₀
CH$EXACT_MASS: 798.1643
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C/C6=CC=C(C(OC)=C6)O)=O)O)O)O)O
CH$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$LINK: INCHIKEY LNCLTICCQWMCNS-OJBICJBZSA-N
CH$LINK: PUBCHEM CID:134747237

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 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 466.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 797.1556
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-015c-0972000000-bb9dcc39b0ee2f9f152e
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  99.0082 131 131
  100.0103 1 1
  101.0270 2 2
  103.0026 7 7
  109.0314 1 1
  111.0093 9 9
  112.0121 1 1
  113.0087 1 1
  113.0242 280 280
  114.0271 13 13
  115.0028 23 23
  117.0203 2 2
  117.0345 25 25
  129.0190 7 7
  131.0319 3 3
  131.0361 2 2
  133.0146 18 18
  134.0331 2 2
  134.0370 257 257
  135.0406 19 19
  137.0257 1 1
  141.0198 2 2
  149.0238 4 4
  149.0605 39 39
  150.0619 1 1
  151.0029 5 5
  157.0137 42 42
  160.0155 5 5
  175.0240 118 118
  176.0232 2 2
  176.0291 3 3
  178.0267 10 10
  193.0503 711 711
  194.0533 77 77
  195.0554 3 3
  201.0451 2 2
  217.0359 10 10
  225.0551 17 17
  227.0347 3 3
  235.0421 2 2
  243.0527 4 4
  245.0284 3 3
  259.0584 16 16
  263.0425 6 6
  268.0377 27 27
  269.0453 999 999
  270.0478 155 155
  271.0473 47 47
  272.0479 1 1
  289.0546 40 40
  290.0581 2 2
  311.0602 1 1
  315.0351 18 18
  333.0454 344 344
  334.0489 37 37
  351.0562 105 105
  352.0585 15 15
  367.0769 1 1
  369.0817 24 24
  370.0858 1 1
  383.0670 3 3
  384.0699 1 1
  427.0645 12 12
  428.0667 2 2
  527.1032 40 40
  528.1038 7 7
  603.0930 3 3
  1143.1041 1 1
//