ACCESSION: MSBNK-BS-BS003603
RECORD_TITLE: Eupatilin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.23)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Eupatilin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₁₆O₇
CH$EXACT_MASS: 344.0896
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])OC([H])([H])[H])O[H])[H])[H])OC([H])([H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
CH$LINK: CAS 22368-21-4
CH$LINK: COMPTOX DTXSID30176904
CH$LINK: INCHIKEY DRRWBCNQOKKKOL-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5273755

AC$INSTRUMENT: Bruker impact HD
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.012
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8823-1505.23
AC$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$FOCUSED_ION: PRECURSOR_M/Z 343.08
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0029000000-97a3b9b712001536c733
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  242.0191 47 47
  270.0182 105 105
  283.0237 34 34
  285.0395 35 35
  298.0134 146 146
  299.0118 57 57
  313.0358 999 999
  314.0393 137 137
  327.0501 31 31
  328.0593 247 247
  329.0603 27 27
//