ACCESSION: MSBNK-AAFC-AC000590
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+Na]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, Mark W. Sumarah, Agriculture and Agri-Food Canada
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Renaud, J. B.; Sumarah, M. W. Data Independent Acquisition-Digital Archiving Mass Spectrometry: Application to Single Kernel Mycotoxin Analysis of Fusarium Graminearum Infected Maize. Analytical and Bioanalytical Chemistry 2016, 408 (12), 3083–91. DOI:10.1007/s00216-016-9391-5
COMMENT: CONFIDENCE isolated standard

CH$NAME: Satratoxin F
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₃₄O₁₀
CH$EXACT_MASS: 542.21518
CH$SMILES: CC1=CC2C3(CC1)COC(=O)C4C5(O4)CCOC(C5O)(/C=C\C=C/C(=O)OC6C3(C7(CO7)C(C6)O2)C)C(=O)C
CH$IUPAC: InChI=1S/C29H34O10/c1-16-7-9-26-14-34-23(32)22-28(39-22)10-11-35-27(17(2)30,24(28)33)8-5-4-6-21(31)38-18-13-20(37-19(26)12-16)29(15-36-29)25(18,26)3/h4-6,8,12,18-20,22,24,33H,7,9-11,13-15H2,1-3H3/b6-4-,8-5-
CH$LINK: INCHIKEY SJCPVUVBUQDGKN-VXWIUBPCSA-N
CH$LINK: CAS 73513-01-6
CH$LINK: PUBCHEM CID:101307900
CH$LINK: CHEMSPIDER 10204343
CH$LINK: KNAPSACK C00012627

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 40(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$CHROMATOGRAPHY: RETENTION_TIME 3.45
AC$CHROMATOGRAPHY: NAPS_RTI 1083
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 231.1388
MS$FOCUSED_ION: PRECURSOR_M/Z 565.2039
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-001i-3951000000-7f98ff1e731d2e2983af
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  93.0706 C7H9+ 7.65
  105.0707 C8H9+ 7.73
  107.0866 C8H11+ 9.9
  109.0656 C7H9O1+ 7.35
  119.0863 C9H11+ 6.38
  121.0656 C8H9O1+ 6.62
  121.1021 C9H13+ 7.5
  123.081 C8H11O1+ 4.47
  131.0863 C10H11+ 5.8
  133.1018 C10H13+ 4.57
  135.0419 C6H8O2Na1+ 1.84
  143.0862 C11H11+ 4.61
  145.1016 C11H13+ 2.81
  147.0811 C10H11O1+ 4.42
  147.1171 C11H15+ 1.74
  149.0961 C10H13O1+ -0.01
  157.102 C12H13+ 5.14
  159.1169 C12H15+ 0.35
  161.0965 C11H13O1+ 2.47
  161.1336 C12H17+ 6.85
  170.1095 C13H14+ 2.83
  171.1177 C13H15+ 5.0
  173.1333 C13H17+ 4.64
  175.1487 C13H19+ 3.15
  177.0163 C7H6O4Na1+ 2.71
  185.1333 C14H17+ 4.34
  189.127 C13H17O1+ -2.15
  191.0325 C8H8O4Na1+ 5.38
  193.0482 C8H10O4Na1+ 5.57
  203.1442 C14H19O1+ 5.62
  217.0484 C12H9O4+ -5.2
  218.0556 C10H11O4Na1+ 2.98
  219.0625 C10H12O4Na1+ -1.26
  231.1388 C15H19O2+ 3.6
  249.0764 C13H13O5+ 2.64
  261.0742 C12H14O5Na1+ 3.3
  271.1315 C15H20O3Na1+ 3.78
  289.0688 C13H14O6Na1+ 1.91
  291.0847 C13H16O6Na1+ 2.75
  307.0811 C15H15O7+ -0.37
  332.0865 C15H17O7Na1+ -0.41
  335.0746 C14H16O8Na1+ 2.63
  383.1444 C29H19O1+ 3.5
  565.2072 C29H34O10Na1+ 4.94
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  67.0552 6708.5166015625 65
  79.0553 5389.82958984375 52
  81.0709 22101.72265625 219
  85.5279 3364.94482421875 32
  93.0699 15997.8828125 158
  95.0502 31696.40234375 314
  95.0865 15053.3701171875 148
  105.0699 33753.390625 335
  107.0855 5913.841796875 57
  109.0648 11685.2001953125 115
  119.0855 24862.548828125 246
  120.3384 3738.810791015625 36
  121.0648 6365.87109375 62
  121.1012 6626.77001953125 65
  123.0804 5459.5498046875 53
  131.0855 14641.8759765625 144
  133.1012 17376.181640625 172
  135.0417 3297.706787109375 31
  143.0855 11995.4072265625 118
  145.1012 14132.0615234375 139
  147.0804 13468.283203125 133
  147.1168 11509.9912109375 113
  149.0961 12639.5390625 124
  157.1012 14110.2451171875 139
  159.1168 14598.2529296875 144
  161.0961 13717.630859375 135
  161.1325 3554.838623046875 34
  170.109 3496.535400390625 33
  171.1168 4231.7060546875 41
  173.1325 4318.45166015625 42
  175.1481 13363.9580078125 132
  177.0158 3983.702392578125 38
  185.1325 12465.6640625 123
  189.1274 3822.35791015625 37
  191.0315 4936.6943359375 48
  193.0471 3881.33251953125 37
  203.1431 10945.3193359375 108
  217.0495 6766.07421875 66
  218.0549 5526.20263671875 54
  219.0628 4397.0751953125 42
  231.138 100368.3125 999
  249.0757 3828.123291015625 37
  261.0733 28807.17578125 286
  271.1305 3616.95751953125 35
  289.0682 6630.74755859375 65
  291.0839 4356.24560546875 42
  307.0812 21145.953125 209
  332.0866 3409.621826171875 32
  335.0737 37112.515625 368
  383.1431 3464.013671875 33
  511.7757 3480.968017578125 33
  565.2044 21012.35546875 208
//