ACCESSION: MSBNK-BS-BS001200
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR); LC-ESI-QTOF; MS2; CE:51 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$NAME: 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₄H₆₆O₁₇
CH$EXACT_MASS: 866.4300
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C([H])=O)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(=O)CC(=O)O)O)O
CH$IUPAC: InChI=1S/C44H66O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,20,22-27,30-37,45,47-48,52-55H,8-19H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1
CH$LINK: INCHIKEY SNGYMHPNQVEJCO-HUSOEYKKSA-N
CH$LINK: PUBCHEM CID:134767262

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 51 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
AC$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 855 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 865.4247
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014j-0000253090-8d22644baf11b3a04d1b
PK$NUM_PEAK: 58
PK$PEAK: m/z int. rel.int.
  99.0067 45 45
  99.0114 29 29
  111.0083 25 25
  113.0231 51 51
  114.0255 13 13
  139.0050 14 14
  170.0767 19 19
  217.0305 17 17
  223.5287 11 11
  250.3283 12 12
  251.0406 12 12
  253.9913 11 11
  257.4333 12 12
  467.3179 61 61
  485.3255 281 281
  486.3221 37 37
  486.3349 36 36
  527.3580 23 23
  581.3442 133 133
  582.3438 28 28
  599.3588 810 810
  600.3615 314 314
  604.2999 14 14
  608.5173 12 12
  641.3694 18 18
  642.3832 11 11
  643.3478 124 124
  644.3536 22 22
  703.3531 36 36
  703.3743 11 11
  704.3633 29 29
  823.4159 66 66
  824.4531 12 12
  865.4238 999 999
  866.4308 470 470
  866.5213 17 17
  867.4360 75 75
  867.9566 11 11
  1147.2000 11 11
  1403.0732 11 11
  1422.4152 11 11
  1514.2245 14 14
  1557.5476 11 11
  1613.2428 12 12
  1635.6741 11 11
  1662.8694 24 24
  1699.6886 12 12
  1707.1392 11 11
  1745.7104 14 14
  1774.8600 11 11
  1779.2224 12 12
  1784.4208 12 12
  1830.8188 15 15
  1890.7301 12 12
  1906.9757 12 12
  1918.0839 11 11
  1962.9419 12 12
  1974.2058 14 14
//