ACCESSION: MSBNK-BS-BS001219
RECORD_TITLE: 7-GlcA tricin (NMR); LC-ESI-QTOF; MS2; CE:37 eV; [M-H]-
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$NAME: 7-GlcA tricin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₃H₂₂O₁₃
CH$EXACT_MASS: 506.1060
CH$SMILES: C1(=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)O)OC)O)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)C(O)=O
CH$IUPAC: InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)/t18-,19-,20+,21-,23+/m0/s1
CH$LINK: INCHIKEY HJWFFBNADKDQPV-KHYDEXNFSA-N
CH$LINK: PUBCHEM CID:101939793

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 37 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.017
AC$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 426.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 505.0992
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0201-0069000000-9f9598c3253b43f12725
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  99.0075 26 26
  113.0232 66 66
  117.0196 10 10
  227.0336 11 11
  242.0208 10 10
  243.0303 14 14
  268.0364 7 7
  270.0161 19 19
  271.0240 634 634
  272.0277 110 110
  273.0333 4 4
  285.0400 90 90
  286.0428 3 3
  297.0403 7 7
  299.0189 653 653
  300.0229 162 162
  301.0259 5 5
  313.0347 157 157
  314.0417 483 483
  315.0454 88 88
  316.0443 3 3
  327.0499 3 3
  328.0558 41 41
  329.0657 999 999
  330.0692 205 205
  331.0689 15 15
//