ACCESSION: MSBNK-BS-BS001000
RECORD_TITLE: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:59 eV; [M-H]-
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$NAME: 3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₂H₈₀O₂₄
CH$EXACT_MASS: 1088.5040
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)C(O)=O)O
CH$IUPAC: InChI=1S/C52H80O24/c1-20-36(72-41-33(61)28(56)24(54)18-69-41)32(60)35(63)42(71-20)74-38-29(57)25(55)19-70-44(38)76-46(68)52-14-12-47(2,3)16-22(52)21-8-9-26-48(4)17-23(53)39(75-43-34(62)30(58)31(59)37(73-43)40(64)65)51(7,45(66)67)27(48)10-11-50(26,6)49(21,5)13-15-52/h8,20,22-39,41-44,53-63H,9-19H2,1-7H3,(H,64,65)(H,66,67)/t20-,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$LINK: INCHIKEY RPWKGRUCXRZSSG-YJCAFWCGSA-N
CH$LINK: PUBCHEM CID:134764709

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 59 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 10.8751
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-2000
AC$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 797.4 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1087.51
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-000i-9500000000-263451b79d0d0aa81b82
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  95.0136 11 11
  99.0092 2 2
  101.0235 43 43
  102.0279 3 3
  103.0030 48 48
  104.0064 2 2
  113.0239 184 184
  114.0270 12 12
  115.0025 3 3
  119.0343 3 3
  129.0190 7 7
  131.0342 56 56
  132.0394 3 3
  133.0134 35 35
  134.0161 2 2
  149.0450 3 3
  157.0147 12 12
  163.0240 9 9
  164.0303 2 2
  175.0238 21 21
  193.0349 665 665
  194.0394 44 44
  195.0393 7 7
  196.0378 1 1
  207.9388 1 1
  439.3202 7 7
  440.3145 2 2
  483.3083 3 3
  484.3114 2 2
  501.3216 33 33
  502.3179 11 11
  503.3250 3 3
  596.4092 1 1
  677.3464 6 6
  678.3329 3 3
  798.3434 1 1
  911.4673 27 27
  912.4700 9 9
  913.4653 4 4
  1084.8300 1 1
  1087.2574 3 3
  1087.2975 2 2
  1087.4956 999 999
  1088.1450 2 2
  1088.3356 2 2
  1088.4976 552 552
  1088.9694 1 1
  1089.5009 199 199
  1089.6501 1 1
  1090.5021 27 27
  1091.5120 8 8
  1519.0994 1 1
//