ACCESSION: MSBNK-BS-BS001174
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; 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$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$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 658.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1545.652
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0113490000-fb2bc63e834e561ecf01
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  101.017 30 30
  113.029 48 48
  119.037 17 17
  131.034 33 33
  149.039 19 19
  161.040 73 73
  179.050 39 39
  205.065 19 19
  221.061 240 240
  222.063 18 18
  233.063 26 26
  263.074 41 41
  277.090 42 42
  337.116 312 312
  338.117 34 34
  383.124 361 361
  384.127 63 63
  391.302 42 42
  392.305 20 20
  393.318 41 41
  409.140 95 95
  455.322 470 470
  456.326 152 152
  457.326 16 16
  469.161 196 196
  470.167 41 41
  1545.652 999 999
  1546.656 734 734
  1547.659 310 310
  1548.662 86 86
  1549.663 23 23
//