ACCESSION: MSBNK-BS-BS003641
RECORD_TITLE: Nevadensin; 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$NAME: Nevadensin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₈H₁₆O₇
CH$EXACT_MASS: 344.0896
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC([H])([H])[H])O[H])OC([H])([H])[H])O[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
CH$LINK: CAS 10176-66-6
CH$LINK: COMPTOX DTXSID40144174
CH$LINK: INCHIKEY KRFBMPVGAYGGJE-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:160921

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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8824-1505.22
AC$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 882 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 343.0829
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03di-0039000000-0e1437cfda40810fe69b
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  155.0501 6 6
  157.0658 6 6
  173.0605 12 12
  185.0605 21 21
  198.0321 12 12
  203.0710 10 10
  213.0549 15 15
  226.0268 59 59
  227.0301 9 9
  229.0503 25 25
  241.0505 298 298
  242.0535 27 27
  254.0216 14 14
  257.0452 9 9
  269.0460 9 9
  270.0162 9 9
  285.0405 15 15
  298.0124 52 52
  299.0146 7 7
  313.0362 999 999
  314.0394 104 104
  315.0409 13 13
  328.0599 224 224
  329.0628 30 30
//