ACCESSION: MSBNK-BS-BS001201
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR); LC-ESI-QTOF; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.022
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$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-014i-0000000092-6d91fbd2a7fa7d8dda31
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  128.0088 10 10
  675.4138 16 16
  725.3915 8 8
  807.4137 11 11
  837.4656 137 137
  838.4682 65 65
  838.4937 5 5
  839.4742 21 21
  865.3424 5 5
  865.4247 999 999
  865.5961 5 5
  865.6904 5 5
  865.9277 14 14
  866.4283 464 464
  866.5856 4 4
  867.4313 129 129
  868.4338 31 31
  881.4535 76 76
  882.4572 29 29
  883.4614 11 11
  887.4204 36 36
  887.9261 17 17
  888.4238 20 20
  909.4159 122 122
  909.9231 30 30
  910.4193 56 56
  910.9120 7 7
  931.3985 99 99
  932.4014 43 43
  933.4023 12 12
  949.4443 20 20
  950.4475 9 9
  953.4398 31 31
  954.4476 11 11
  993.3730 13 13
  999.3804 25 25
  1003.5152 19 19
  1009.3422 14 14
  1010.3406 11 11
//