ACCESSION: MSBNK-BS-BS001099
RECORD_TITLE: 4'-O-(2'-Z-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR); LC-ESI-QTOF; MS
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$NAME: 4'-O-(2'-Z-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR)
CH$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 0.0082
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8501-1505.31
AC$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$SPLASH: splash10-014i-0021153900-8a46f75e046320ae5a54
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  269.0462 437 437
  270.0481 74 74
  357.1344 249 249
  358.1365 56 56
  431.1540 61 61
  467.2500 133 133
  497.0933 90 90
  509.2589 58 58
  513.2012 51 51
  517.1936 166 166
  518.1949 50 50
  556.0020 126 126
  559.3129 97 97
  561.1992 401 401
  562.2012 142 142
  680.2911 347 347
  681.2972 288 288
  682.2968 107 107
  703.2638 203 203
  704.2654 89 89
  724.2827 53 53
  767.1575 999 999
  768.1599 385 385
  769.1617 127 127
  789.1456 95 95
//