ACCESSION: MSBNK-BS-BS001021
RECORD_TITLE: 6'-Malonyl-3-Glu Medicarpin (NMR); LC-ESI-QTOF; MS2; CE:22 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.02.26)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: 6'-Malonyl-3-Glu Medicarpin (NMR)
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₂₅H₂₆O₁₂
CH$EXACT_MASS: 518.1424
CH$SMILES: C1(=CC=C2C(=C1)OC[C@@]3([C@]2(OC4=C3C=CC(OC)=C4)[H])[H])O[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)COC(CC(=O)O)=O
CH$IUPAC: InChI=1S/C25H26O12/c1-32-11-2-4-13-15-9-33-16-7-12(3-5-14(16)24(15)36-17(13)6-11)35-25-23(31)22(30)21(29)18(37-25)10-34-20(28)8-19(26)27/h2-7,15,18,21-25,29-31H,8-10H2,1H3,(H,26,27)/t15-,18+,21+,22-,23+,24-,25+/m0/s1
CH$LINK: INCHIKEY BQAJKXKYTQTBDK-PCHDOLKHSA-N
CH$LINK: PUBCHEM CID:23724665

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 22 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.0029
AC$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 652.8 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 254.0582
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0ufr-0190000000-dda4cc0b38be04f2fbea
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  108.0201 161 161
  185.0597 169 169
  191.8639 181 181
  212.0448 173 173
  225.0507 300 300
  225.0580 434 434
  237.0556 181 181
  253.0477 350 350
  254.0608 999 999
//