ACCESSION: MSBNK-AAFC-AC000503
RECORD_TITLE: Bostrycin; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$FOCUSED_ION: BASE_PEAK 301.0697
MS$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$SPLASH: splash10-0uxr-0029000000-f59674222b604fc461f5
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  259.0601 C14H11O5+ 0.04
  273.0745 C15H13O5+ -4.55
  301.0697 C16H13O6+ -3.16
  319.0796 C16H15O7+ -5.06
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.755 2061.0458984375 35
  73.4877 2849.575927734375 49
  86.6279 2196.6640625 38
  98.0697 2224.37353515625 38
  158.1457 3444.5693359375 60
  158.6949 2576.6015625 44
  245.8921 2376.509521484375 41
  259.0601 3345.31591796875 58
  273.0757 13034.6826171875 231
  282.2594 2869.98583984375 50
  301.0707 56125.6875 999
  319.0812 33749.09375 600
//