MassBank Record: MSBNK-BS-BS001201
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
//