ACCESSION: MSBNK-BS-BS003602
RECORD_TITLE: Eupatilin; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.015
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$SPLASH: splash10-00dl-0190000000-38950da50de81e298c12
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  132.0222 220 220
  163.0050 173 173
  164.9869 205 205
  214.0297 218 218
  226.0260 218 218
  241.0139 237 237
  242.0229 624 624
  257.0093 210 210
  269.0112 243 243
  270.0166 999 999
  285.0359 176 176
  298.0119 492 492
//