MassBank Record: MSBNK-BS-BS001150
ACCESSION: MSBNK-BS-BS001150
RECORD_TITLE: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.12.12)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 3-Glu(1,3)Glu-28-Glu Bayogenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C48H78O20
CH$EXACT_MASS: 974.5086
CH$SMILES: [C@H]1([C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)CO)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O[C@@H]8O[C@@H]([C@H]([C@@H]([C@H]8O)O)O)CO)O)CO)O
CH$IUPAC: InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-40-35(60)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-36(61)37(31(56)26(19-51)65-41)66-39-34(59)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27?,28?,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
CH$LINK: INCHIKEY
MWAZVBLWMOGSFL-IRLZNWNJSA-N
CH$LINK: PUBCHEM
CID:134751054
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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$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$CHROMATOGRAPHY: RETENTION_TIME 743.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-00di-9000200007-91ba309047de3411bf7f
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
509.2493 13 13
811.4465 85 85
812.4495 33 33
813.4542 13 13
892.4681 18 18
892.9758 19 19
893.4801 12 12
973.5031 590 590
974.0048 291 291
974.5061 406 406
975.0071 77 77
975.5095 100 100
976.0072 10 10
976.5065 21 21
979.4867 14 14
979.9867 13 13
991.4889 12 12
991.9897 14 14
996.5053 153 153
997.0073 177 177
997.5082 102 102
998.0079 49 49
998.5058 19 19
1007.4994 14 14
1007.9928 18 18
1008.4960 12 12
1009.4794 24 24
1010.4803 15 15
1011.4785 11 11
1015.5103 10 10
1016.5079 20 20
1017.0065 11 11
1017.5080 11 11
1019.5077 999 999
1020.5103 551 551
1021.5131 228 228
1022.5135 61 61
1023.5095 14 14
1030.4999 34 34
1030.9999 30 30
1031.5049 21 21
1032.0054 11 11
1032.4780 22 22
1032.9701 26 26
1033.4753 17 17
1063.5282 16 16
1087.4926 112 112
1088.4934 64 64
1089.5017 25 25
1091.4352 110 110
1092.4392 72 72
1093.4398 30 30
1117.5377 13 13
1149.4590 17 17
1155.4790 15 15
1159.4221 11 11
1163.5455 38 38
1164.5568 22 22
1460.7578 106 106
1461.2587 160 160
1461.7612 139 139
1462.2623 91 91
1462.7664 46 46
1463.2579 16 16
1467.2404 13 13
1467.7411 11 11
1484.2532 10 10
1494.7416 21 21
1495.2506 32 32
1495.7426 21 21
1496.2477 13 13
//
system version 2.2.8-SNAPSHOT