ACCESSION: MSBNK-BS-BS001177
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2015.01.15)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR)
CH$NAME: 3-Glc(1-2)Glc(1-2)Glc-28-Xyl(1-4)[Api(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@](CO1)(CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
CH$IUPAC: InChI=1S/C69H110O38/c1-24-47(101-54-44(86)36(78)28(75)20-94-54)48(102-60-52(89)68(93,22-73)23-96-60)46(88)56(97-24)103-49-37(79)29(76)21-95-57(49)107-62(92)69-13-12-63(2,3)14-26(69)25-8-9-33-64(4)15-27(74)53(67(7,61(90)91)34(64)10-11-65(33,5)66(25,6)16-35(69)77)106-59-51(43(85)40(82)32(19-72)100-59)105-58-50(42(84)39(81)31(18-71)99-58)104-55-45(87)41(83)38(80)30(17-70)98-55/h8,24,26-60,70-89,93H,9-23H2,1-7H3,(H,90,91)/t24-,26-,27-,28+,29-,30+,31+,32+,33?,34?,35+,36-,37-,38+,39+,40+,41-,42-,43-,44+,45+,46+,47-,48-,49+,50+,51+,52-,53-,54-,55-,56-,57-,58-,59-,60-,64+,65+,66+,67-,68+,69+/m0/s1
CH$LINK: INCHIKEY QSAJFYGMYZDTSH-SUYAQSJUSA-N
CH$LINK: PUBCHEM CID:134762012

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 0.019
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 657.6 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0000090100-87740073b3ef4e4bbb15
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
  772.3300 83 83
  772.8276 71 71
  772.8937 3 3
  773.3311 32 32
  773.8310 14 14
  795.3323 69 69
  795.8334 51 51
  796.3361 25 25
  796.8365 11 11
  1471.5430 1 1
  1471.6191 28 28
  1472.1304 43 43
  1472.5330 2 2
  1472.6200 38 38
  1473.1257 21 21
  1473.6285 11 11
  1474.1403 3 3
  1545.6560 999 999
  1545.9181 10 10
  1545.9912 24 24
  1546.1617 201 201
  1546.3206 31 31
  1546.4692 6 6
  1546.5187 8 8
  1546.6602 851 851
  1546.8606 8 8
  1546.9764 17 17
  1547.1666 103 103
  1547.3306 19 19
  1547.4884 6 6
  1547.6609 374 374
  1547.8597 8 8
  1547.9146 4 4
  1548.1666 19 19
  1548.6641 112 112
  1549.3055 2 2
  1549.6548 32 32
  1556.6346 10 10
  1557.1464 18 18
  1557.6531 21 21
  1558.1068 5 5
  1558.1625 13 13
  1558.6560 2 2
  1598.5715 21 21
  1599.0909 1 1
  1599.5757 21 21
  1599.6791 2 2
  1600.5842 3 3
  1613.6403 84 84
  1614.6422 70 70
  1615.2278 1 1
  1615.6406 40 40
  1616.1177 4 4
  1616.5541 2 2
  1616.6359 17 17
  1617.6267 2 2
  1645.5818 35 35
  1646.5795 29 29
  1647.5901 20 20
  1648.5685 4 4
//