ACCESSION: MSBNK-BS-BS001086
RECORD_TITLE: 4'-O-(2'-E-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$NAME: 4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0110000910-bc5d980c507fde1c97f5
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  134.0368 10 10
  193.0498 11 11
  269.0459 125 125
  270.0486 23 23
  271.0508 1 1
  333.0458 14 14
  351.0560 9 9
  398.0748 9 9
  398.5774 4 4
  420.0569 8 8
  420.5590 4 4
  463.1245 14 14
  464.1262 1 1
  527.1038 114 114
  528.1071 29 29
  529.1080 2 2
  781.1233 10 10
  782.1338 3 3
  797.0165 1 1
  797.1586 999 999
  797.2916 2 2
  797.3302 1 1
  797.6580 5 5
  798.0554 2 2
  798.1614 419 419
  798.6596 1 1
  799.1636 136 136
  800.1650 29 29
  801.1617 3 3
  816.1304 10 10
  816.6341 9 9
  817.1359 2 2
  819.1389 93 93
  819.6378 2 2
  820.1415 40 40
  821.1436 13 13
  822.1436 1 1
  823.1115 2 2
  823.6132 13 13
  824.1168 11 11
  824.6184 5 5
  825.1165 3 3
  897.0807 30 30
  898.0864 14 14
  899.0851 5 5
  1181.2341 11 11
  1181.7373 15 15
  1182.2343 11 11
  1182.7415 6 6
  1183.2371 2 2
  1196.2397 47 47
  1196.7391 60 60
  1197.2411 45 45
  1197.7454 23 23
  1198.2445 10 10
  1198.7415 3 3
  1207.2305 10 10
  1207.7283 13 13
  1208.2301 10 10
  1208.7247 5 5
  1209.2139 1 1
//