MassBank Record: AC000584

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Satratoxin F; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000584
RECORD_TITLE: Satratoxin F; LC-ESI-ITFT; MS2; CE: 20; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 543.2247
MS$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$SPLASH: splash10-000y-0390060000-dbb7b4915cca706bcb6c
PK$ANNOTATION: 99.0448 C5H7O2+ 7.51
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  99.0441 21480.7109375 36
  105.0699 81939.515625 142
  109.0648 42225.765625 72
  121.0648 40868.28515625 70
  123.0804 57282.71875 99
  125.0597 20877.9609375 35
  151.039 70357.8515625 122
  185.1325 60784.6875 105
  201.1274 58204.484375 100
  203.1431 18768.572265625 31
  213.1274 110776.125 192
  231.138 308753.59375 539
  247.1329 49025.32421875 84
  249.0757 181223.53125 316
  249.1485 145786.03125 254
  525.2119 68736.2890625 119
  543.2225 571492.5625 999
//