MassBank Record: MSBNK-BS-BS001206
ACCESSION: MSBNK-BS-BS001206
RECORD_TITLE: 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.02.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C58H92O29
CH$EXACT_MASS: 1252.5724
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)O)CO)O
CH$IUPAC: InChI=1S/C58H92O29/c1-21-42(83-46-38(71)32(65)25(62)19-78-46)37(70)40(73)47(80-21)85-44-33(66)26(63)20-79-50(44)87-52(77)58-13-12-53(2,3)14-23(58)22-8-9-29-54(4)15-24(61)45(57(7,51(75)76)30(54)10-11-55(29,5)56(22,6)16-31(58)64)86-49-41(74)43(35(68)28(18-60)82-49)84-48-39(72)36(69)34(67)27(17-59)81-48/h8,21,23-50,59-74H,9-20H2,1-7H3,(H,75,76)/t21-,23-,24-,25+,26-,27+,28+,29?,30?,31+,32-,33-,34+,35+,36-,37-,38+,39+,40+,41+,42-,43-,44+,45-,46-,47-,48-,49-,50-,54+,55+,56+,57-,58+/m0/s1
CH$LINK: INCHIKEY
GXDXOYYVPOQAPN-NVEWTADNSA-N
CH$LINK: PUBCHEM
CID:134734008
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 0.017
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8723-2005.38
AC$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$CHROMATOGRAPHY: RETENTION_TIME 699 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0udi-0090000000-7f03a961dea8b61c9080
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
1251.5699 999 999
1252.0720 271 271
1252.5728 698 698
1253.0757 102 102
1253.5752 207 207
1254.5856 34 34
1319.5468 26 26
1669.4259 39 39
1669.7634 65 65
1670.0945 60 60
1670.4338 41 41
1878.3545 42 42
1878.8639 50 50
1879.3683 36 36
//