ACCESSION: MSBNK-BS-BS003964
RECORD_TITLE: Oroxylin A; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2014.08.28)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Oroxylin A
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₂O₅
CH$EXACT_MASS: 284.0685
CH$SMILES: C(OC1=C(C2=C(C(=C1O[H])[H])OC(=C(C2=O)[H])C3=C(C(=C(C(=C3[H])[H])[H])[H])[H])O[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
CH$LINK: CAS 480-11-5
CH$LINK: COMPTOX DTXSID70197375
CH$LINK: INCHIKEY LKOJGSWUMISDOF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:5320315

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 0.02
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8482-1505.11
AC$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 807.6 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 283.1
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-02ti-0960000000-a6a20a9f71f7e04fa942
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  110.0001 893 893
  111.0037 43 43
  115.0545 71 71
  135.0075 80 80
  136.9872 373 373
  137.9940 216 216
  139.0543 372 372
  140.0575 33 33
  143.0489 84 84
  156.0564 49 49
  163.0024 262 262
  165.9898 814 814
  167.0489 150 150
  171.0429 69 69
  183.0438 88 88
  184.0511 211 211
  190.9966 45 45
  195.0438 156 156
  196.0487 38 38
  211.0385 317 317
  212.0435 66 66
  223.0379 257 257
  224.0433 71 71
  239.0331 999 999
  240.0380 229 229
  267.0279 428 428
  268.0352 666 666
  269.0384 100 100
//