MassBank Record: AC000602

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

Mass Spectrum
Chemical Structure
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ACCESSION: AC000602
RECORD_TITLE: Satratoxin H; 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$NAME: Satratoxin H
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C29H36O9
CH$EXACT_MASS: 528.235930000000053041731007397174835205078125
CH$SMILES: CC1=C[C@@H]2[C@@]3(CC1)COC(=O)/C=C/4\CCO[C@@]([C@@H]4O)(/C=C/C=C/C(=O)OC5[C@]3([C@]6(CO6)[C@@H](C5)O2)C)[C@H](C)O
CH$IUPAC: InChI=1S/C29H36O9/c1-17-7-10-27-15-34-24(32)13-19-8-11-35-28(18(2)30,25(19)33)9-5-4-6-23(31)38-20-14-22(37-21(27)12-17)29(16-36-29)26(20,27)3/h4-6,9,12-13,18,20-22,25,30,33H,7-8,10-11,14-16H2,1-3H3/b6-4+,9-5+,19-13+/t18-,20?,21+,22+,25+,26+,27+,28-,29-/m0/s1
CH$LINK: CAS 53126-64-0
CH$LINK: CHEMSPIDER 16736977
CH$LINK: INCHIKEY MUACSCLQRGEGOE-MOCAONITSA-N
CH$LINK: KNAPSACK C00012628
CH$LINK: PUBCHEM CID:56928155

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$CHROMATOGRAPHY: NAPS_RTI 989
AC$CHROMATOGRAPHY: RETENTION_TIME 3.25
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 529.2427
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$SPLASH: splash10-003s-0690020000-24a508434f7020c012ec
PK$ANNOTATION: 81.0706 C6H9+ 8.78
  201.0546 C12H9O3+ -0.09
PK$NUM_PEAK: 47
PK$PEAK: m/z int. rel.int.
  68.0316 23427.365234375 34
  76.745 24303.38671875 35
  81.0699 26959.9921875 39
  93.0709 26796.224609375 39
  105.0699 151386.90625 226
  107.0855 119763.640625 179
  109.0648 27238.5234375 39
  111.0452 33076.859375 48
  112.1967 23553.669921875 34
  123.0804 37843.1015625 55
  127.039 128727.046875 192
  136.9772 22813.546875 33
  143.0855 35662.4765625 52
  149.0597 29235.884765625 42
  161.0961 115795.5 173
  165.0546 27197.013671875 39
  171.1168 40194.04296875 59
  173.0597 56692.81640625 84
  175.0754 100355.234375 149
  183.1168 28596.55859375 41
  185.1325 201937.453125 302
  187.1118 36480.0078125 53
  189.1274 35655.58203125 52
  191.0703 135079.921875 202
  193.1223 148617.5625 222
  195.0652 45309.2109375 67
  195.1168 104123.625 155
  201.0546 48181.58203125 71
  201.1274 53030.23828125 78
  203.0703 25443.328125 37
  203.1431 46792.59375 69
  213.1274 185680.703125 278
  217.0859 132174.375 197
  219.0652 265867.75 398
  219.1403 36496.44140625 53
  227.0703 39135.640625 57
  231.138 665339.9375 999
  237.0757 28910.44921875 42
  245.0808 200734.265625 300
  247.1329 52585.8828125 78
  249.1485 461045.25 691
  263.0914 120575.078125 180
  281.102 99131.734375 147
  467.2064 31041.931640625 45
  485.217 116748.1171875 174
  511.2326 40820.91015625 60
  529.2432 628401.875 943
//