MassBank Record: MSBNK-BS-BS001192
ACCESSION: MSBNK-BS-BS001192
RECORD_TITLE: 3-GlcA-28-Glc-4-Epi Hederagenin (NMR); LC-ESI-QTOF; MS; CE:10 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.02.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 3-GlcA-28-Glc-4-Epi Hederagenin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C42H66O15
CH$EXACT_MASS: 810.4402
CH$SMILES: C1[C@@H]([C@@](C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(CO)C)O[C@@H]7O[C@@H]([C@H]([C@@H]([C@H]7O)O)O)C(=O)O
CH$IUPAC: InChI=1S/C42H66O15/c1-37(2)13-15-42(36(53)57-34-30(49)27(46)26(45)22(18-43)54-34)16-14-40(5)20(21(42)17-37)7-8-24-38(3)11-10-25(39(4,19-44)23(38)9-12-41(24,40)6)55-35-31(50)28(47)29(48)32(56-35)33(51)52/h7,21-32,34-35,43-50H,8-19H2,1-6H3,(H,51,52)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,38-,39+,40+,41+,42-/m0/s1
CH$LINK: INCHIKEY
RZQHWSDMLZHIRN-FDKLSIBUSA-N
CH$LINK: PUBCHEM
CID:134765782
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.018
AC$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 890.4 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0a4i-0010000090-448bb94be6917a00aeac
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
728.4085 15 15
728.9111 14 14
809.4359 999 999
809.9384 282 282
810.4385 497 497
810.9404 59 59
811.4404 125 125
812.4426 24 24
843.4296 23 23
843.9310 23 23
859.3981 17 17
859.8997 18 18
860.3997 13 13
877.4202 53 53
878.4236 26 26
879.4192 11 11
909.3575 44 44
910.3606 27 27
911.3648 13 13
927.3691 15 15
945.4068 11 11
1214.6560 63 63
1215.1560 89 89
1215.6581 66 66
1216.1604 38 38
1216.6626 16 16
1225.6427 11 11
1226.1488 16 16
1226.6490 12 12
1619.8761 18 18
1620.3740 16 16
1620.8782 24 24
1621.3756 11 11
1621.8799 10 10
//