ACCESSION: MSBNK-BS-BS001223
RECORD_TITLE: 3-Glc(1-2)Glc(1-2)Glc-28-Api(1-3)Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR); LC-ESI-QTOF; MS2; CE:105 eV; [M-H]-
DATE: 2017.12.01 (Created 2015.01.15)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA
CH$NAME: 3-Glc(1-2)Glc(1-2)Glc-28-Api(1-3)Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C74H118O42
CH$EXACT_MASS: 1678.7098
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@]([C@@H](C4)O)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O[C@@H]9OC[C@@]([C@H]9O)(CO)O)O)O[C@@H]%10OC[C@]([C@H]%10O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%11O[C@@H]([C@H]([C@@H]([C@H]%11O[C@@H]%12O[C@@H]([C@H]([C@@H]([C@H]%12O[C@@H]%13O[C@@H]([C@H]([C@@H]([C@H]%13O)O)O)CO)O)O)CO)O)O)CO)O
CH$IUPAC: InChI=1S/C74H118O42/c1-26-48(109-57-46(92)49(31(82)21-101-57)110-63-54(94)72(99,22-78)24-103-63)50(111-64-55(95)73(100,23-79)25-104-64)47(93)59(105-26)112-51-38(84)30(81)20-102-60(51)116-66(98)74-13-12-67(2,3)14-28(74)27-8-9-35-68(4)15-29(80)56(71(7,65(96)97)36(68)10-11-69(35,5)70(27,6)16-37(74)83)115-62-53(44(90)41(87)34(19-77)108-62)114-61-52(43(89)40(86)33(18-76)107-61)113-58-45(91)42(88)39(85)32(17-75)106-58/h8,26,28-64,75-95,99-100H,9-25H2,1-7H3,(H,96,97)/t26-,28-,29-,30-,31+,32+,33+,34+,35?,36?,37+,38-,39+,40+,41+,42-,43-,44-,45+,46+,47+,48-,49-,50-,51+,52+,53+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,68+,69+,70+,71-,72+,73+,74+/m0/s1
CH$LINK: INCHIKEY
VNHLGJLOJBJFGV-OMOYKTNYSA-N
CH$LINK: PUBCHEM
CID:134773658
AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 105 eV
AC$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 660.6 sec
MS$FOCUSED_ION: PRECURSOR_M/Z 1677.698
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-0fb9-0001209000-ace0ae03da1c3a8eae09
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
113.0254 11 11
149.0468 14 14
221.0652 67 67
263.0771 97 97
337.1156 91 91
383.1165 334 334
384.1251 22 22
409.1407 31 31
455.3151 228 228
456.3136 48 48
469.1534 434 434
470.1552 63 63
541.1778 215 215
542.1835 23 23
601.1974 999 999
602.2004 236 236
603.2026 18 18
673.2183 141 141
674.2230 47 47
1003.4775 123 123
1004.4818 39 39
1129.5402 97 97
1677.6920 918 918
1678.5742 19 19
1678.6935 716 716
1679.7064 333 333
1680.6869 86 86
//
