ACCESSION: MSBNK-BS-BS001007
RECORD_TITLE: 3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic 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$NAME: 3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₇H₈₈O₂₈
CH$EXACT_MASS: 1220.5462
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)C(O)=O)O
CH$IUPAC: InChI=1S/C57H88O28/c1-22-37(80-44-34(66)30(62)26(60)18-76-44)38(81-48-41(69)57(75,20-58)21-78-48)36(68)46(79-22)83-40-31(63)27(61)19-77-47(40)85-50(74)56-14-12-51(2,3)16-24(56)23-8-9-28-52(4)17-25(59)42(84-45-35(67)32(64)33(65)39(82-45)43(70)71)55(7,49(72)73)29(52)10-11-54(28,6)53(23,5)13-15-56/h8,22,24-42,44-48,58-69,75H,9-21H2,1-7H3,(H,70,71)(H,72,73)/t22-,24-,25-,26+,27-,28?,29?,30-,31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41-,42-,44-,45-,46-,47-,48-,52+,53+,54+,55-,56-,57+/m0/s1
CH$LINK: INCHIKEY MOBNVBHCGSZLDY-VBYBTYMUSA-N
CH$LINK: PUBCHEM CID:134750150

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 0.047
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 786.6 sec

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

PK$SPLASH: splash10-00xr-0090002010-09961b8b4d96b21e1ba6
PK$NUM_PEAK: 113
PK$PEAK: m/z int. rel.int.
  609.268 253 253
  609.770 154 154
  610.271 59 59
  610.772 17 17
  611.275 5 5
  632.271 7 7
  632.771 5 5
  1219.157 2 2
  1219.266 2 2
  1219.348 3 3
  1219.417 1 1
  1219.543 999 999
  1219.760 1 1
  1219.793 1 1
  1219.863 2 2
  1220.046 210 210
  1220.181 2 2
  1220.222 1 1
  1220.255 1 1
  1220.304 1 1
  1220.365 1 1
  1220.546 685 685
  1220.699 1 1
  1220.762 1 1
  1220.882 1 1
  1221.049 76 76
  1221.308 1 1
  1221.436 2 2
  1221.550 229 229
  1221.985 1 1
  1222.038 10 10
  1222.553 46 46
  1223.052 2 2
  1223.557 7 7
  1230.537 17 17
  1231.036 20 20
  1231.535 14 14
  1232.039 7 7
  1232.516 3 3
  1232.555 3 3
  1233.048 2 2
  1238.483 2 2
  1238.524 5 5
  1239.010 3 3
  1239.043 2 2
  1239.519 4 4
  1240.021 1 1
  1241.524 19 19
  1242.015 6 6
  1242.526 13 13
  1243.037 1 1
  1243.537 4 4
  1245.501 1 1
  1245.993 4 4
  1246.499 7 7
  1247.011 5 5
  1269.505 3 3
  1270.014 4 4
  1270.499 1 1
  1272.422 1 1
  1272.463 4 4
  1273.463 4 4
  1293.575 7 7
  1294.076 11 11
  1294.585 7 7
  1295.077 4 4
  1304.498 2 2
  1305.054 2 2
  1319.469 12 12
  1320.465 7 7
  1320.514 1 1
  1321.464 1 1
  1367.612 4 4
  1368.618 4 4
  1626.368 3 3
  1626.427 2 2
  1626.727 11 11
  1627.066 15 15
  1627.402 16 16
  1627.740 8 8
  1628.059 3 3
  1628.365 3 3
  1628.421 3 3
  1628.741 2 2
  1629.065 1 1
  1633.727 1 1
  1634.041 1 1
  1634.087 2 2
  1634.381 5 5
  1634.431 1 1
  1829.815 29 29
  1830.322 70 70
  1830.578 3 3
  1830.702 1 1
  1830.821 73 73
  1831.068 2 2
  1831.328 55 55
  1831.763 1 1
  1831.824 25 25
  1832.328 12 12
  1832.825 4 4
  1840.822 2 2
  1841.308 5 5
  1841.821 5 5
  1842.255 1 1
  1842.325 4 4
  1880.761 3 3
  1881.312 3 3
  1903.868 1 1
  1904.291 1 1
  1904.349 2 2
  1904.847 3 3
  1905.355 2 2
//