ACCESSION: MSBNK-BS-BS001203
RECORD_TITLE: 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR); LC-ESI-QTOF; MS
DATE: 2017.12.01 (Created 2014.11.13)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₄₄H₆₈O₁₆
CH$EXACT_MASS: 852.4507
CH$SMILES: [C@H]1([C@@H](C(C2[C@](C1)(C3[C@@](CC2)([C@]4(C(=CC3)[C@]5([C@@](CC4)(CCC(C5)(C)C)C(O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)[H])C)C)C)(C)C)O[C@@H]7OC[C@H]([C@@H]([C@H]7O)OC(CC(O)=O)=O)O)O
CH$IUPAC: InChI=1S/C44H68O16/c1-39(2)12-14-44(38(55)60-37-32(53)31(52)30(51)25(19-45)57-37)15-13-42(6)21(22(44)17-39)8-9-27-41(5)18-23(46)35(40(3,4)26(41)10-11-43(27,42)7)59-36-33(54)34(24(47)20-56-36)58-29(50)16-28(48)49/h8,22-27,30-37,45-47,51-54H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,41-,42+,43+,44-/m0/s1
CH$LINK: INCHIKEY SEQLVCABILROHV-BAEYDANMSA-N
CH$LINK: PUBCHEM CID:134766319

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 0.014
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 100-1500
AC$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 960.18 sec

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

PK$SPLASH: splash10-0udi-0000000091-ea416321f100f73fadd3
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  220.1463 20 20
  221.1545 23 23
  236.0914 1 1
  236.1036 60 60
  293.1734 23 23
  851.4425 999 999
  851.9457 19 19
  852.4462 459 459
  852.9430 5 5
  853.4486 69 69
  854.4530 52 52
  873.4319 33 33
  873.9366 18 18
  895.4349 111 111
  895.9294 8 8
  896.4346 63 63
  897.3998 7 7
  897.4434 23 23
  897.9824 2 2
  909.4824 69 69
  917.4106 103 103
  918.4160 55 55
  919.4233 1 1
  966.4799 23 23
  966.9840 23 23
  967.4841 17 17
  967.8777 1 1
  967.9788 6 6
  985.3981 47 47
  986.4000 3 3
  1083.5238 13 13
  1099.5323 24 24
  1100.5369 16 16
  1127.5286 12 12
//