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MassBank Record: MSBNK-BS-BS003604

Eupatilin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-BS-BS003604
RECORD_TITLE: Eupatilin; LC-ESI-QTOF; MS2; CE:40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.013
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$SPLASH: splash10-01ot-0093000000-e9d84a364e774239b476
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  226.0256 107 107
  242.0217 184 184
  269.0102 108 108
  270.0150 475 475
  285.0450 234 234
  298.0128 999 999
  299.0197 134 134
  313.0346 793 793
  314.0382 113 113
//

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