ACCESSION: MSBNK-BS-BS001083
RECORD_TITLE: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS2; CE:47 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$NAME: 4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₃₆H₃₂O₁₉
CH$EXACT_MASS: 768.1538
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)OC(/C=C/C6=CC=C(C=C6)O)=O)O)O)O)O
CH$IUPAC: InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1
CH$LINK: INCHIKEY NCJNNMWJQIKYLO-FRVSQPBBSA-N
CH$LINK: PUBCHEM CID:134751759

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 47 eV
AC$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 458.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 767.146
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-02t9-0973000000-39d3d6c64f37670c36d7
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  99.0081 137 137
  100.0107 2 2
  111.0095 6 6
  113.0242 236 236
  114.0259 3 3
  115.0032 21 21
  117.0344 11 11
  119.0498 234 234
  120.0534 12 12
  129.0190 7 7
  133.0135 7 7
  139.0030 3 3
  145.0298 30 30
  149.0225 4 4
  151.0028 2 2
  157.0133 37 37
  163.0398 736 736
  164.0417 57 57
  175.0243 110 110
  193.0332 35 35
  201.0413 2 2
  217.0340 3 3
  225.0505 4 4
  225.0571 2 2
  229.0485 17 17
  268.0343 16 16
  269.0450 999 999
  270.0483 156 156
  271.0461 44 44
  289.0555 45 45
  311.0558 2 2
  315.0358 10 10
  321.0599 6 6
  333.0452 342 342
  334.0488 35 35
  335.0479 4 4
  339.0681 4 4
  351.0565 150 150
  352.0574 8 8
  427.0667 10 10
  435.0960 2 2
  497.0918 57 57
  498.0898 4 4
  1129.7535 2 2
//