ACCESSION: MSBNK-BS-BS003554
RECORD_TITLE: Isosakuranetin; LC-ESI-QTOF; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ISOLATION_WIDTH 5
AC$MASS_SPECTROMETRY: PEAK_WIDTH 0.016
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 94.8825-1505.23
AC$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$FOCUSED_ION: PRECURSOR_M/Z 285.0775
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE convert from Bruker Library Editor (https://github.com/MassBank/MassBank2NIST)

PK$SPLASH: splash10-03dr-0940000000-0c0252ae639ca43fe84f
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  107.0144 63 63
  108.0220 117 117
  109.0268 11 11
  119.0502 6 6
  120.0225 8 8
  122.0024 8 8
  123.0089 36 36
  124.0173 27 27
  125.0237 9 9
  132.0575 8 8
  133.0312 5 5
  134.0379 6 6
  136.0173 357 357
  137.0213 28 28
  145.0297 7 7
  149.0264 5 5
  151.0043 388 388
  152.0073 27 27
  153.0082 9 9
  156.0588 8 8
  158.0361 6 6
  159.0458 17 17
  160.0531 14 14
  161.0558 5 5
  164.0125 999 999
  165.0159 77 77
  166.0167 7 7
  169.0149 5 5
  171.0453 6 6
  172.0539 5 5
  175.0772 86 86
  176.0793 6 6
  177.0201 27 27
  178.0225 7 7
  183.0466 9 9
  184.0540 13 13
  186.0333 37 37
  187.0406 24 24
  196.0021 302 302
  197.0052 17 17
  197.0624 5 5
  198.0083 7 7
  198.0683 26 26
  199.0773 31 31
  200.0484 19 19
  200.0818 7 7
  201.0564 49 49
  202.0645 16 16
  215.0731 28 28
  216.0753 5 5
  217.0868 29 29
  223.0772 6 6
  225.0554 20 20
  226.0638 39 39
  227.0349 46 46
  227.0703 5 5
  228.0428 64 64
  229.0472 10 10
  241.0495 8 8
  241.0875 37 37
  242.0581 20 20
  242.0941 5 5
  243.0669 328 328
  244.0708 32 32
  245.0734 5 5
  252.0443 5 5
  257.0828 19 19
  269.0459 19 19
  270.0538 114 114
  271.0562 18 18
  285.0775 477 477
  286.0803 82 82
  287.0838 10 10
//