ACCESSION: MSBNK-BS-BS001214
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 0.026
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$SPLASH: splash10-00di-0000009000-a2c3a75bd2886ab4a562
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  269.045 60 60
  351.057 173 173
  352.059 24 24
  387.204 13 13
  417.118 33 33
  613.177 236 236
  614.182 74 74
  615.187 17 17
  621.111 999 999
  622.114 326 326
  623.117 85 85
  624.117 16 16
  635.157 21 21
  639.194 27 27
  643.092 160 160
  644.096 51 51
  645.095 17 17
  705.062 18 18
  711.078 17 17
  721.034 36 36
  1243.227 39 39
  1244.228 24 24
//