ACCESSION: MSBNK-BS-BS001008
RECORD_TITLE: 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS
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$NAME: 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₇H₉₀O₂₇
CH$EXACT_MASS: 1206.5669
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@@H]9OC[C@]([C@H]9O)(O)CO)O)=O)[H])C)C)C)C)O[C@@H]%10O[C@@H]([C@H]([C@@H]([C@H]%10O)O)O)CO)O
CH$IUPAC: InChI=1S/C57H90O27/c1-23-39(80-44-36(67)32(63)27(61)19-75-44)40(81-48-42(70)57(74,21-59)22-77-48)38(69)46(78-23)82-41-33(64)28(62)20-76-47(41)84-50(73)56-14-12-51(2,3)16-25(56)24-8-9-30-52(4)17-26(60)43(83-45-37(68)35(66)34(65)29(18-58)79-45)55(7,49(71)72)31(52)10-11-54(30,6)53(24,5)13-15-56/h8,23,25-48,58-70,74H,9-22H2,1-7H3,(H,71,72)/t23-,25-,26-,27+,28-,29+,30?,31?,32-,33-,34+,35-,36+,37+,38+,39-,40-,41+,42-,43-,44-,45-,46-,47-,48-,52+,53+,54+,55-,56-,57+/m0/s1
CH$LINK: INCHIKEY ADIBRWUTYMYVDH-DUIVSVLLSA-N
CH$LINK: PUBCHEM CID:134717726

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 0.015
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 808.2 sec

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

PK$SPLASH: splash10-0a4i-0190000000-2040b7d3bcb2f931cd4b
PK$NUM_PEAK: 62
PK$PEAK: m/z int. rel.int.
  556.0020 29 29
  557.0008 2 2
  580.2635 91 91
  580.7661 56 56
  581.2648 28 28
  581.7670 9 9
  602.2769 26 26
  602.7811 14 14
  603.2668 26 26
  603.7663 12 12
  604.2634 13 13
  604.7709 3 3
  614.2584 12 12
  614.7571 8 8
  629.7186 9 9
  630.2155 1 1
  841.4193 10 10
  841.4495 3 3
  1087.4210 1 1
  1087.4983 40 40
  1088.4658 7 7
  1088.5024 30 30
  1183.5474 93 93
  1183.6478 2 2
  1183.8032 2 2
  1184.0494 113 113
  1184.3383 1 1
  1184.4972 2 2
  1184.5520 83 83
  1185.0486 37 37
  1185.5419 20 20
  1186.0677 2 2
  1205.5621 999 999
  1206.0579 42 42
  1206.1560 4 4
  1206.3529 2 2
  1206.5647 570 570
  1206.9910 3 3
  1207.0647 19 19
  1207.1521 3 3
  1207.4077 2 2
  1207.4502 2 2
  1207.5699 175 175
  1207.7426 2 2
  1208.4077 2 2
  1208.5699 45 45
  1229.4819 1 1
  1229.5254 13 13
  1230.5109 1 1
  1273.5437 47 47
  1274.4304 1 1
  1274.4781 1 1
  1274.5399 27 27
  1275.0400 2 2
  1275.5317 1 1
  1305.4052 4 4
  1305.4764 23 23
  1306.4530 14 14
  1306.4897 23 23
  1306.9346 2 2
  1307.4021 1 1
  1307.4766 4 4
//