ACCESSION: MSBNK-BS-BS003965
RECORD_TITLE: Oroxylin A; LC-ESI-QTOF; MS2; CE:50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.021
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$SPLASH: splash10-01p9-0920000000-7aaa9640d85177e2e6b5
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  110.0002 999 999
  111.0035 46 46
  115.0541 142 142
  117.0341 21 21
  119.0137 34 34
  120.9940 29 29
  127.0544 55 55
  135.0082 101 101
  136.9870 385 385
  137.9932 129 129
  139.0541 594 594
  140.0576 67 67
  141.0368 52 52
  143.0493 121 121
  145.0417 24 24
  155.0477 42 42
  163.0019 155 155
  165.9893 258 258
  167.0492 244 244
  168.0534 25 25
  171.0441 81 81
  183.0441 124 124
  184.0505 43 43
  195.0434 178 178
  211.0393 255 255
  212.0423 32 32
  223.0385 108 108
  224.0400 21 21
  239.0329 490 490
  240.0386 58 58
  267.0280 106 106
  268.0332 49 49
//