ACCESSION: MSBNK-BS-BS001207
RECORD_TITLE: 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR); LC-ESI-QTOF; MS2; CE:54 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.04.22)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₅H₈₆O₂₆
CH$EXACT_MASS: 1162.5407
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC(C)=O)O)O)=O)[H])C)C)C)C)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)O)CO)O
CH$IUPAC: InChI=1S/C55H86O26/c1-21-40(75-22(2)58)36(66)38(68)44(74-21)79-42-32(62)26(60)20-73-47(42)81-49(72)55-14-13-50(3,4)15-24(55)23-9-10-29-51(5)16-25(59)43(54(8,48(70)71)30(51)11-12-52(29,6)53(23,7)17-31(55)61)80-46-39(69)41(34(64)28(19-57)77-46)78-45-37(67)35(65)33(63)27(18-56)76-45/h9,21,24-47,56-57,59-69H,10-20H2,1-8H3,(H,70,71)/t21-,24-,25-,26-,27+,28+,29?,30?,31+,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,51+,52+,53+,54-,55+/m0/s1
CH$LINK: INCHIKEY BFDLDIKIPJXHON-QLFUKLNHSA-N
CH$LINK: PUBCHEM CID:134720718

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 54 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2250
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 806.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 580.265
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-08fu-0907800000-6adf2157e5bc0d1bcf5d
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  101.023 33 33
  113.024 999 999
  114.027 46 46
  119.033 11 11
  375.269 29 29
  375.305 12 12
  391.300 404 404
  392.301 113 113
  393.315 296 296
  394.320 92 92
  409.309 75 75
  455.315 658 658
  456.319 226 226
  457.324 11 11
//