MassBank Record: AC000507



 Bostrycin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000507
RECORD_TITLE: Bostrycin; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: , Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE isolated standard

CH$NAME: Bostrycin CH$NAME: Rhodosporin CH$NAME: (5R,6R,7S)-5,6,7,9,10-pentahydroxy-2-methoxy-7-methyl-6,8-dihydro-5H-anthracene-1,4-dione CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C16H16O8 CH$EXACT_MASS: 336.0845 CH$SMILES: C[C@@]1(CC2=C(C3=C(C(=O)C=C(C3=O)OC)C(=C2[C@H]([C@H]1O)O)O)O)O CH$IUPAC: InChI=1S/C16H16O8/c1-16(23)4-5-8(14(21)15(16)22)13(20)9-6(17)3-7(24-2)12(19)10(9)11(5)18/h3,14-15,18,20-23H,4H2,1-2H3/t14-,15-,16+/m1/s1 CH$LINK: INCHIKEY ZQNOLGRKZRDRQO-OAGGEKHMSA-N CH$LINK: CAS 21879-81-2 CH$LINK: PUBCHEM CID:30839 CH$LINK: CHEMSPIDER 28612
AC$INSTRUMENT: Q-Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE) AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW_GRADIENT 100:0 at 0 min, 100:0 at 0.5 min, 0:100 at 3.5 min, 0:100 at 5.5 min, 100:0 at 7 min AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL min-1 AC$CHROMATOGRAPHY: RETENTION_TIME 2.59 AC$CHROMATOGRAPHY: NAPS_RTI 639 AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 167.0332 MS$FOCUSED_ION: PRECURSOR_M/Z 337.0912 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Proteowizard MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
PK$SPLASH: splash10-014i-0590000000-efb646bb99bac0276288 PK$ANNOTATION: m/z tentative_formula mass_error(ppm) 167.0332 C8H7O4+ -4.05 185.0587 C12H9O2+ -5.45 213.0541 C13H9O3+ -2.43 227.0689 C14H11O3+ -6.03 230.0566 C13H10O4+ -3.28 231.065 C13H11O4+ -0.78 245.0799 C14H13O4+ -3.8 255.065 C15H11O4+ -0.71 258.0522 C14H10O5+ -0.25 259.0598 C14H11O5+ -1.12 273.075 C15H13O5+ -2.72 PK$NUM_PEAK: 11 PK$PEAK: m/z int. rel.int. 167.0339 105170.46875 999 185.0597 3938.973388671875 36 213.0546 12762.3857421875 120 227.0703 19234.01953125 181 230.0574 5214.78369140625 48 231.0652 4450.62158203125 41 245.0808 28714.740234375 272 255.0652 13603.3076171875 128 258.0523 16503.7265625 155 259.0601 21600.42578125 204 273.0757 41902.40625 397 //

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)