ACCESSION: MSBNK-BS-BS001172
RECORD_TITLE: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (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$NAME: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Zanhic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₂H₈₀O₂₅
CH$EXACT_MASS: 1104.499
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CCC6[C@]([C@@]5(C[C@H]4O)C)(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
CH$IUPAC: InChI=1S/C52H80O25/c1-19-36(73-41-33(62)28(57)23(54)17-70-41)32(61)35(64)42(72-19)75-38-29(58)24(55)18-71-44(38)77-46(69)52-13-12-47(2,3)14-21(52)20-8-9-25-48(4)15-22(53)39(76-43-34(63)30(59)31(60)37(74-43)40(65)66)51(7,45(67)68)26(48)10-11-49(25,5)50(20,6)16-27(52)56/h8,19,21-39,41-44,53-64H,9-18H2,1-7H3,(H,65,66)(H,67,68)/t19-,21-,22-,23+,24-,25?,26?,27+,28-,29-,30-,31-,32-,33+,34+,35+,36-,37-,38+,39-,41-,42-,43-,44-,48+,49+,50+,51-,52+/m0/s1
CH$LINK: INCHIKEY XBQCXFMLWNUHRQ-GRUHRAIASA-N
CH$LINK: PUBCHEM CID:134777918

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 681 sec

MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0udi-0900001000-b0b602211d400b7bacb7
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  259.0610 64 64
  499.2213 23 23
  499.7156 10 10
  551.2420 129 129
  551.7430 83 83
  552.2443 22 22
  556.0020 13 13
  614.2769 220 220
  614.7776 136 136
  615.2817 67 67
  615.7795 17 17
  629.2831 29 29
  629.7832 19 19
  648.2713 15 15
  648.7743 11 11
  827.4435 56 56
  828.4456 26 26
  959.3537 21 21
  1038.4974 11 11
  1038.9907 15 15
  1103.4905 999 999
  1103.6306 10 10
  1103.9974 12 12
  1104.4924 594 594
  1105.4955 228 228
  1106.5026 55 55
  1114.4838 17 17
  1114.9761 21 21
  1125.4714 99 99
  1126.4730 54 54
  1127.4686 25 25
  1166.5156 29 29
  1167.0305 29 29
  1167.5232 30 30
  1168.0250 15 15
  1181.5334 26 26
  1182.0350 32 32
  1182.5309 31 31
  1183.0410 14 14
  1187.4282 20 20
  1193.4614 20 20
  1203.4143 38 38
  1204.4136 38 38
  1229.5610 27 27
  1230.5514 16 16
//