ACCESSION: MSBNK-BS-BS001222
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; MS
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$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.019
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$CHROMATOGRAPHY: RETENTION_TIME 660.6 sec
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)
PK$SPLASH: splash10-004i-0000009110-09ca62e7a7e83dffb2f4
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
477.2380 4 4
477.3631 11 11
477.5255 8 8
557.0016 8 8
721.2948 29 29
721.7923 18 18
722.2964 19 19
722.8032 6 6
838.3521 157 157
838.8494 126 126
839.3524 70 70
839.8481 24 24
1537.6514 32 32
1538.1453 61 61
1538.6503 50 50
1539.1482 27 27
1539.6499 6 6
1677.4413 5 5
1677.6980 999 999
1678.1893 17 17
1678.7020 810 810
1679.1632 4 4
1679.7007 469 469
1680.7015 163 163
1681.7181 48 48
1745.6860 120 120
1746.5875 4 4
1746.6823 83 83
1747.6738 40 40
1748.6805 7 7
//
