ACCESSION: MSBNK-BS-BS001225
RECORD_TITLE: 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR); LC-ESI-QTOF; MS2; CE:62 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.12.08)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-((3'-Malonyl)GlcA)-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₅₅H₈₂O₂₇
CH$EXACT_MASS: 1174.5043
CH$SMILES: [C@H]1([C@@H]([C@@](C(=O)O)(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O)=O)[H])C)C)C)C)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)OC(CC(O)=O)=O)O)C(O)=O)O
CH$IUPAC: InChI=1S/C55H82O27/c1-21-38(78-44-34(65)31(62)25(57)19-74-44)33(64)35(66)45(76-21)80-41-32(63)26(58)20-75-47(41)82-49(73)55-14-12-50(2,3)17-23(55)22-8-9-27-51(4)18-24(56)42(54(7,48(71)72)28(51)10-11-53(27,6)52(22,5)13-15-55)81-46-37(68)39(77-30(61)16-29(59)60)36(67)40(79-46)43(69)70/h8,21,23-28,31-42,44-47,56-58,62-68H,9-20H2,1-7H3,(H,59,60)(H,69,70)(H,71,72)/t21-,23-,24-,25+,26-,27?,28?,31-,32-,33-,34+,35+,36-,37+,38-,39-,40-,41+,42-,44-,45-,46-,47-,51+,52+,53+,54-,55-/m0/s1
CH$LINK: INCHIKEY IPLMQKWUDWDMPO-USYHJYQFSA-N
CH$LINK: PUBCHEM CID:134738931

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 62 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
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 837.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 1173.492
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-01t9-0910000000-b299a107a41779224a21
PK$NUM_PEAK: 250
PK$PEAK: m/z int. rel.int.
  99.018 5 5
  113.009 8 8
  113.024 999 999
  114.028 50 50
  115.003 5 5
  115.029 15 15
  116.929 10 10
  131.036 44 44
  175.025 510 510
  176.027 8 8
  176.032 19 19
  179.595 5 5
  193.032 28 28
  193.037 15 15
  193.042 13 13
  215.585 5 5
  215.711 6 6
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  219.163 6 6
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  220.959 5 5
  221.669 5 5
  232.037 5 5
  232.116 8 8
  232.177 5 5
  233.753 5 5
  234.654 5 5
  235.046 404 404
  235.074 5 5
  235.087 5 5
  236.047 25 25
  260.263 5 5
  266.657 5 5
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  272.539 5 5
  273.084 6 6
  281.658 7 7
  292.589 5 5
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//