ACCESSION: MSBNK-BS-BS001179
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; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.02.04)
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$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 667.2 sec

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

PK$SPLASH: splash10-0002-0000091000-d8e1012fb178f2d91c8d
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  426.0597 12 12
  426.4142 13 13
  426.9009 13 13
  427.1130 17 17
  428.5401 15 15
  429.2289 13 13
  430.5192 12 12
  430.7038 11 11
  432.4198 11 11
  433.7372 12 12
  434.7740 11 11
  435.2105 10 10
  436.5354 11 11
  436.7515 10 10
  438.0169 10 10
  440.2709 11 11
  442.5602 10 10
  447.5423 11 11
  455.1884 10 10
  477.2328 75 75
  478.2381 18 18
  566.2469 23 23
  566.7486 16 16
  617.2654 83 83
  617.7657 50 50
  618.2676 25 25
  632.2687 27 27
  632.7703 11 11
  772.8307 15 15
  795.3318 63 63
  795.8326 51 51
  796.3361 29 29
  1235.5310 129 129
  1236.5349 84 84
  1237.5421 34 34
  1390.5995 42 42
  1391.0958 59 59
  1391.6002 48 48
  1392.1029 25 25
  1392.5939 13 13
  1515.6392 19 19
  1516.6494 11 11
  1545.6595 999 999
  1545.9980 22 22
  1546.1642 213 213
  1546.3239 23 23
  1546.6628 849 849
  1547.1659 109 109
  1547.6650 379 379
  1548.1718 25 25
  1548.6669 119 119
  1549.6659 32 32
  1557.1503 13 13
  1580.1599 16 16
  1580.6620 15 15
  1613.6407 81 81
  1614.6486 64 64
  1615.6469 33 33
  1645.5941 14 14
//