ACCESSION: MSBNK-BS-BS001171
RECORD_TITLE: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS2; CE:60 eV; [M-H]-
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$NAME: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₂H₈₀O₂₅
CH$EXACT_MASS: 1104.499
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
CH$IUPAC: InChI=1S/C52H80O25/c1-19-36(73-41-33(62)28(57)23(54)17-70-41)32(61)35(64)42(72-19)75-38-29(58)24(55)18-71-44(38)77-46(69)52-13-12-47(2,3)14-21(52)20-8-9-25-48(4)15-22(53)39(76-43-34(63)30(59)31(60)37(74-43)40(65)66)51(7,45(67)68)26(48)10-11-49(25,5)50(20,6)16-27(52)56/h8,19,21-39,41-44,53-64H,9-18H2,1-7H3,(H,65,66)(H,67,68)/t19-,21-,22-,23+,24-,25?,26?,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44-,48+,49+,50+,51-,52+/m0/s1
CH$LINK: INCHIKEY XBQCXFMLWNUHRQ-GRUHRAIASA-N
CH$LINK: PUBCHEM CID:134777918

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
AC$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 681 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1103.527
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0900000000-200a3cf424a544d7540a
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  101.0230 31 31
  103.0050 28 28
  113.0235 97 97
  131.0348 23 23
  133.0146 17 17
  193.0351 543 543
  194.0371 14 14
  1103.4867 999 999
  1104.4933 592 592
  1105.4894 211 211
//