ACCESSION: MSBNK-BS-BS001009
RECORD_TITLE: 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:63 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$NAME: 3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR)
CH$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$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 63 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0098
AC$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$FOCUSED_ION: PRECURSOR_M/Z 1205.562
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4i-0091300000-739af1432647e6bc2263
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  113.0240 16 16
  205.0709 11 11
  233.0693 28 28
  277.0879 46 46
  285.0841 11 11
  337.1135 236 236
  409.1273 34 34
  409.1486 23 23
  439.3217 358 358
  440.3109 18 18
  440.3291 60 60
  441.3257 17 17
  469.1533 173 173
  469.1729 11 11
  485.3335 15 15
  541.1953 20 20
  643.3370 11 11
  731.3908 53 53
  733.4228 11 11
  793.4128 24 24
  981.4893 47 47
  981.5215 34 34
  981.5681 13 13
  982.5126 20 20
  983.5052 17 17
  1203.5337 73 73
  1203.5803 45 45
  1204.0769 10 10
  1204.5160 16 16
  1204.5549 25 25
  1205.5071 18 18
  1205.5627 999 999
  1205.7332 11 11
  1206.5558 565 565
  1207.5701 187 187
  1208.5377 13 13
  1208.5845 23 23
  1209.5436 14 14
  1209.6198 18 18
//