ACCESSION: MSBNK-BS-BS001176
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:101 eV; [M-H]-
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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 101 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1545.656
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0apj-0126930000-2e8e5e972f7078f26e70
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  101.0240 25 25
  113.0230 28 28
  119.0339 27 27
  127.0414 2 2
  131.0338 37 37
  143.0342 12 12
  145.0503 2 2
  149.0455 35 35
  161.0451 48 48
  179.0563 90 90
  205.0725 8 8
  221.0667 257 257
  222.0694 20 20
  223.0678 2 2
  233.0664 9 9
  233.0732 3 3
  259.0814 5 5
  263.0766 247 247
  264.0800 23 23
  265.0868 2 2
  277.0912 46 46
  299.1009 4 4
  323.0969 17 17
  337.1126 350 350
  338.1165 46 46
  339.1045 2 2
  339.1205 3 3
  341.1070 17 17
  383.1185 999 999
  384.1216 156 156
  385.1233 30 30
  391.2971 13 13
  393.3088 12 12
  394.3167 3 3
  409.1338 293 293
  409.3103 4 4
  410.1376 52 52
  411.1374 9 9
  427.1465 4 4
  433.2207 1 1
  455.3153 728 728
  456.3181 223 223
  457.3208 37 37
  458.3222 3 3
  469.1029 2 2
  469.1553 721 721
  470.1595 145 145
  471.1570 34 34
  541.1752 45 45
  542.1834 6 6
  997.4948 23 23
  998.5033 11 11
  1003.4656 59 59
  1004.4772 33 33
  1005.4700 3 3
  1545.4814 4 4
  1545.5314 7 7
  1545.6536 371 371
  1546.6560 303 303
  1546.8326 6 6
  1547.5305 3 3
  1547.6559 126 126
  1548.5809 4 4
  1548.6670 48 48
  1549.6583 3 3
//