ACCESSION: MSBNK-BS-BS001213
RECORD_TITLE: 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2015.04.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 4'-O-(GlcA(1-2)GlcA) Apigenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₇H₂₆O₁₇
CH$EXACT_MASS: 622.1170
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@H](C(=O)O)[C@H]([C@@H]([C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O5)O)O)O)O)O)O)O
CH$IUPAC: InChI=1S/C27H26O17/c28-9-5-11(29)15-12(30)7-13(41-14(15)6-9)8-1-3-10(4-2-8)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
CH$LINK: INCHIKEY NZZPSBRODDDVIU-DBFWEQBMSA-N
CH$LINK: PUBCHEM CID:134754316

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 0.014
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 300.24 sec

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

PK$SPLASH: splash10-00di-0001009000-364472ab852bcf37d856
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  269.0444 86 86
  270.0476 2 2
  351.0562 279 279
  352.0588 40 40
  353.0612 2 2
  399.1635 12 12
  621.1104 999 999
  622.0555 1 1
  622.1132 328 328
  623.1153 88 88
  624.1176 24 24
  639.1929 143 143
  640.0815 8 8
  640.1957 51 51
  640.5806 2 2
  641.0879 2 2
  641.1998 20 20
  643.0905 109 109
  644.0931 42 42
  645.0954 5 5
  721.0323 44 44
  722.0356 18 18
  723.0394 5 5
  1243.2271 49 49
  1243.7184 2 2
  1244.2261 32 32
  1245.2355 8 8
//