ACCESSION: MSBNK-BS-BS001190
RECORD_TITLE: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:71 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.11.20)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-(Glc(1-2)Glc(1-2)Glc)-28-(Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₆₄H₁₀₂O₃₃
CH$EXACT_MASS: 1398.63
CH$SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CCC6[C@]5(CCC7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O
CH$IUPAC: InChI=1S/C64H102O33/c1-23-46(92-51-43(80)34(71)27(69)21-86-51)42(79)45(82)52(88-23)93-47-35(72)28(70)22-87-54(47)97-58(85)64-14-12-59(2,3)16-25(64)24-8-9-32-60(4)17-26(68)50(63(7,57(83)84)33(60)10-11-62(32,6)61(24,5)13-15-64)96-56-49(41(78)38(75)31(20-67)91-56)95-55-48(40(77)37(74)30(19-66)90-55)94-53-44(81)39(76)36(73)29(18-65)89-53/h8,23,25-56,65-82H,9-22H2,1-7H3,(H,83,84)/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+,49+,50-,51-,52-,53-,54-,55-,56-,60+,61+,62+,63-,64-/m0/s1
CH$LINK: INCHIKEY BAMZIPMKRIZGEQ-RVVSSWROSA-N
CH$LINK: PUBCHEM CID:134720214

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 71 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 13.9762
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.024
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 768.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1397.588
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0002-0109100000-00d9315dc0ed2ef69794
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  101.018 64 64
  113.028 89 89
  119.037 32 32
  131.034 79 79
  143.027 16 16
  161.040 115 115
  175.017 22 22
  179.047 43 43
  221.059 292 292
  263.073 61 61
  341.106 18 18
  383.121 478 478
  384.120 75 75
  388.252 15 15
  388.453 17 17
  388.695 17 17
  389.639 20 20
  390.137 20 20
  390.658 15 15
  390.760 17 17
  390.907 19 19
  391.048 19 19
  391.386 17 17
  391.556 16 16
  392.138 18 18
  392.195 16 16
  392.267 18 18
  392.373 28 28
  392.506 21 21
  392.790 15 15
  393.304 16 16
  393.486 15 15
  393.505 18 18
  393.579 15 15
  393.712 19 19
  393.980 17 17
  394.006 17 17
  394.346 30 30
  394.422 28 28
  394.902 18 18
  394.926 23 23
  395.111 20 20
  395.217 24 24
  395.302 20 20
  395.426 19 19
  395.503 15 15
  395.834 17 17
  395.898 18 18
  396.243 15 15
  396.357 17 17
  396.392 16 16
  396.785 18 18
  396.841 16 16
  396.962 20 20
  397.020 15 15
  397.466 24 24
  397.724 17 17
  398.479 17 17
  398.553 15 15
  398.803 17 17
  399.336 20 20
  400.087 18 18
  400.852 15 15
  401.014 18 18
  401.248 16 16
  401.929 19 19
  402.060 15 15
  405.202 20 20
  407.229 18 18
  413.052 15 15
  439.326 256 256
  440.331 51 51
  441.331 18 18
  1381.536 39 39
  1382.542 37 37
  1397.588 999 999
  1398.590 697 697
  1399.600 277 277
  1400.606 75 75
  1401.558 15 15
  1403.564 15 15
//