MassBank Record: AC000586

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Satratoxin F; LC-ESI-ITFT; MS2; CE: 40; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000586
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 40; 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
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: 542.2151800000000321233528666198253631591796875
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$LINK: CAS 73513-01-6
CH$LINK: CHEMSPIDER 10204343
CH$LINK: INCHIKEY SJCPVUVBUQDGKN-VXWIUBPCSA-N
CH$LINK: KNAPSACK C00012627
CH$LINK: PUBCHEM CID:101307900

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$MASS_SPECTROMETRY: COLLISION_ENERGY 40(NCE)
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV
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$CHROMATOGRAPHY: NAPS_RTI 1083
AC$CHROMATOGRAPHY: RETENTION_TIME 3.45
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 105.0708
MS$FOCUSED_ION: PRECURSOR_M/Z 543.2219
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0ac3-3910000000-7d2b87888e0f107ea690
PK$ANNOTATION: 93.0708 C7H9+ 9.8
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  60.6523 10848.068359375 45
  65.8299 8789.50390625 36
  69.0344 18011.63671875 76
  73.4953 12173.796875 51
  79.0553 56872.32421875 244
  81.0708 143272.5 617
  91.0552 44028.03125 189
  93.0699 118830.640625 512
  95.0491 22974.716796875 98
  95.0855 52623.75 226
  97.0284 23577.7890625 100
  99.0441 57303.875 246
  105.0699 231472.03125 999
  107.0491 16851.8203125 71
  107.0855 16197.1044921875 68
  109.0648 53918.98046875 231
  117.0699 12950.6728515625 54
  119.0491 20914.646484375 89
  119.0855 24876.0234375 106
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  123.0441 15011.7490234375 63
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  123.3092 13941.822265625 59
  125.0597 15257.125 64
  129.0699 22672.5390625 96
  131.0855 85756.0546875 369
  133.0648 11585.0927734375 49
  133.1012 19640.619140625 83
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  142.0777 14395.912109375 61
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  165.0699 11567.224609375 48
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  189.0546 15388.912109375 65
  189.1274 16702.91015625 71
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  203.1431 18128.048828125 77
  213.1274 21500.080078125 91
  231.138 47203.81640625 202
  249.1517 12822.642578125 54
  262.8772 12589.259765625 53
  460.0789 11666.23046875 49
//