MassBank Record: BS003554



 Isosakuranetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: BS003554
RECORD_TITLE: Isosakuranetin; LC-ESI-QTOF; MS2; CE:30 eV; [M-H]-
DATE: 2017.12.01 (2013.11.24)
AUTHORS: , Plant Biology, The Noble Foundation, Ardmore, OK, US/Dennis Fine, Daniel Wherritt, and Lloyd Sumner
LICENSE: CC BY-NC-SA 4.0 International

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 //

MassBank | Copyright Line
Copyright © since 2006 MassBank Project
Copyright © since 2011 NORMAN Association
Copyright © since 2017 MassBank Consortium
Responsible: Dr. Tobias Schulze (tobias.schulze@ufz.de)