ACCESSION: MSBNK-BS-BS003558
RECORD_TITLE: Isosakuranetin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-
DATE: 2017.12.01 (Created 2013.11.24)
AUTHORS: Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA

CH$NAME: Isosakuranetin
CH$COMPOUND_CLASS: Natural Product; N/A
CH$FORMULA: C₁₆H₁₄O₅
CH$EXACT_MASS: 286.0841
CH$SMILES: C(OC1=C(C(=C(C(=C1[H])[H])C2(C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])([H])[H])[H])[H])[H])([H])([H])[H]
CH$IUPAC: InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
CH$LINK: INCHIKEY HMUJXQRRKBLVOO-AWEZNQCLSA-N
CH$LINK: CAS 480-43-3
CH$LINK: COMPTOX DTXSID60963980

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 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.23
AC$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 838.2 sec

MS$FOCUSED_ION: PRECURSOR_M/Z 285
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-0a4r-0910000000-96aedfe6b6e0bdb90d27
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  107.0141 128 128
  108.0220 964 964
  109.0253 67 67
  117.0355 64 64
  119.0503 102 102
  121.0305 24 24
  122.0010 22 22
  123.0094 186 186
  124.0170 82 82
  130.0425 37 37
  132.0230 22 22
  132.0601 36 36
  136.0172 999 999
  137.0219 62 62
  143.0498 22 22
  145.0308 72 72
  151.0042 461 461
  152.0081 37 37
  156.0583 56 56
  157.0556 25 25
  158.0370 38 38
  159.0461 171 171
  160.0520 60 60
  164.0124 622 622
  165.0150 41 41
  175.0776 101 101
  177.0197 67 67
  183.0457 51 51
  184.0537 33 33
  185.0268 25 25
  185.0578 22 22
  186.0331 161 161
  187.0403 45 45
  188.0448 22 22
  196.0019 181 181
  198.0690 49 49
  199.0401 53 53
  200.0485 109 109
  201.0566 49 49
  215.0733 45 45
  217.0896 23 23
  225.0565 40 40
  226.0637 29 29
  227.0350 148 148
  228.0434 85 85
  243.0650 72 72
  269.0447 22 22
//