ACCESSION: MSBNK-BS-BS001178
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS2; CE:75 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.11.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Ara(1-3)]Rha(1-2)Ara Zanhic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₆₉H₁₁₀O₃₈
CH$EXACT_MASS: 1546.668
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)(C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
CH$IUPAC: InChI=1S/C69H110O38/c1-23-49(101-55-45(87)36(78)27(74)20-94-55)50(102-56-46(88)37(79)28(75)21-95-56)48(90)58(97-23)103-51-38(80)29(76)22-96-59(51)107-63(93)69-13-12-64(2,3)14-25(69)24-8-9-33-65(4)15-26(73)54(68(7,62(91)92)34(65)10-11-66(33,5)67(24,6)16-35(69)77)106-61-53(44(86)41(83)32(19-72)100-61)105-60-52(43(85)40(82)31(18-71)99-60)104-57-47(89)42(84)39(81)30(17-70)98-57/h8,23,25-61,70-90H,9-22H2,1-7H3,(H,91,92)/t23-,25-,26-,27+,28-,29-,30+,31+,32+,33?,34?,35+,36-,37-,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48+,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,65+,66+,67+,68-,69+/m0/s1
CH$LINK: INCHIKEY URKMZZGUNQJOJQ-IZMRLMBRSA-N
CH$LINK: PUBCHEM CID:134772405

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 15
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.025
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
AC$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 667.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1545.667
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0124390000-26a45b75f4e6b0a5e1a3
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  101.020 57 57
  113.030 33 33
  119.038 39 39
  131.035 58 58
  159.026 21 21
  161.041 116 116
  179.051 62 62
  221.063 375 375
  222.066 29 29
  233.062 29 29
  263.077 95 95
  337.119 94 94
  338.124 25 25
  383.127 729 729
  384.131 126 126
  385.134 21 21
  391.311 47 47
  393.326 31 31
  427.932 20 20
  428.505 20 20
  428.786 26 26
  435.732 22 22
  437.209 20 20
  437.314 20 20
  453.147 21 21
  455.328 539 539
  456.329 146 146
  469.171 65 65
  1003.505 23 23
  1545.667 999 999
  1545.898 22 22
  1546.676 695 695
  1547.683 305 305
  1548.678 112 112
  1549.687 30 30
//