ACCESSION: MSBNK-BS-BS001098
RECORD_TITLE: 4'-O-(2'-Z-Coumaroyl 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$NAME: 4'-O-(2'-Z-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR)
CH$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$LINK: INCHIKEY NCJNNMWJQIKYLO-WYFUIKBSSA-N
CH$LINK: PUBCHEM CID:134751760

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 517.8 sec

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

PK$SPLASH: splash10-014i-0020000900-471701997533173bd28f
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  116.9283 8 8
  269.0452 345 345
  270.0481 56 56
  271.0528 1 1
  313.0719 9 9
  333.0459 40 40
  343.1555 10 10
  343.2111 6 6
  351.0575 29 29
  352.0674 1 1
  371.2067 17 17
  405.0511 27 27
  405.5513 5 5
  406.0569 1 1
  413.0320 2 2
  413.2162 16 16
  497.0934 80 80
  497.1615 1 1
  498.0975 5 5
  529.1919 12 12
  561.1964 17 17
  562.2031 1 1
  585.1605 13 13
  586.1618 1 1
  767.1469 999 999
  767.2760 2 2
  768.1484 402 402
  768.3083 1 1
  769.1538 122 122
  770.1520 31 31
  789.1266 141 141
  790.1329 62 62
  791.1294 10 10
  799.2664 13 13
  800.2628 2 2
  867.0704 45 45
  868.0723 16 16
  1103.4851 23 23
  1104.4806 1 1
//