ACCESSION: MSBNK-AAFC-AC000925
RECORD_TITLE: 4',5-bisdeoxy-dothistromin; 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$NAME: 4',5-bisdeoxy-dothistromin
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₈H₁₂O₇
CH$EXACT_MASS: 340.05828
CH$SMILES: OC1=C(C(C2=C(O)C=CC=C2C3=O)=O)C3=CC(O4)=C1[C@@]5(O)[C@@H]4OCC5
CH$IUPAC: InChI=1S/C18H12O7/c19-9-3-1-2-7-11(9)15(21)12-8(14(7)20)6-10-13(16(12)22)18(23)4-5-24-17(18)25-10/h1-3,6,17,19,22-23H,4-5H2/t17-,18-/m1/s1
CH$LINK: INCHIKEY MFMARNFPIVNIHS-QZTJIDSGSA-N
CH$LINK: COMPTOX DTXSID20894049
CH$LINK: PUBCHEM CID:137628450

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$CHROMATOGRAPHY: RETENTION_TIME 3.37
AC$CHROMATOGRAPHY: NAPS_RTI 1055
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 295.0587
MS$FOCUSED_ION: PRECURSOR_M/Z 341.065
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$SPLASH: splash10-00kb-0090000000-3e0cc34eb366ecacd2db
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  115.054 C9H7+ -2.05
  121.0281 C7H5O2+ -2.51
  159.0434 C10H7O2+ -4.12
  165.0691 C13H9+ -4.77
  175.0382 C10H7O3+ -4.38
  183.0797 C13H11O1+ -4.1
  193.0637 C14H9O1+ -5.69
  195.0797 C14H11O1+ -3.84
  197.0588 C13H9O2+ -4.61
  205.0637 C15H9O1+ -5.35
  211.0391 C13H7O3+ 0.63
  211.0743 C14H11O2+ -5.02
  215.0328 C12H7O4+ -5.0
  221.0586 C15H9O2+ -5.01
  223.0742 C15H11O2+ -5.2
  225.0537 C14H9O3+ -4.08
  233.0586 C16H9O2+ -4.75
  237.0534 C15H9O3+ -5.14
  239.0329 C14H7O4+ -4.08
  239.0692 C15H11O3+ -4.48
  241.0484 C14H9O4+ -4.68
  249.0536 C16H9O3+ -4.09
  251.0691 C16H11O3+ -4.66
  253.0484 C15H9O4+ -4.46
  267.028 C15H7O5+ -2.94
  267.064 C16H11O4+ -4.42
  269.0432 C15H9O5+ -4.6
  277.0482 C17H9O4+ -4.79
  279.064 C17H11O4+ -4.23
  283.0229 C15H7O6+ -2.81
  283.0588 C16H11O5+ -4.56
  285.038 C15H9O6+ -4.73
  295.0227 C16H7O6+ -3.38
  295.0587 C17H11O5+ -4.71
  323.0535 C18H11O6+ -4.64
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  115.0542 1680265.875 53
  121.0284 2499964.0 79
  159.0441 1191473.25 37
  165.0699 2274953.75 72
  175.039 1793490.5 56
  183.0804 1331484.5 41
  193.0648 1626882.0 51
  195.0804 1504529.75 47
  197.0597 1209039.5 38
  205.0648 2223112.5 70
  211.039 1173885.25 36
  211.0754 3996336.75 127
  215.0339 1731830.875 54
  221.0597 4473247.5 143
  223.0754 1704594.625 54
  225.0546 1810162.125 57
  233.0597 2358837.75 75
  237.0546 1048215.5 32
  239.0339 9435244.0 303
  239.0703 5476815.5 175
  241.0495 1795894.375 56
  249.0546 7279470.0 233
  251.0703 1710562.875 54
  253.0495 6072341.5 194
  267.0288 5809921.5 186
  267.0652 11990252.0 385
  269.0444 12595753.0 405
  277.0495 1710078.875 54
  279.0652 1327561.375 41
  283.0237 1790553.75 56
  283.0601 4862218.0 155
  285.0393 1566052.625 49
  295.0237 11458131.0 368
  295.0601 30982726.0 999
  323.055 2867113.25 91
//