ACCESSION: MSBNK-AAFC-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
//