ACCESSION: MSBNK-AAFC-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: 528.23593
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$LINK: INCHIKEY MUACSCLQRGEGOE-MOCAONITSA-N
CH$LINK: CAS 53126-64-0
CH$LINK: PUBCHEM CID:56928155
CH$LINK: CHEMSPIDER 16736977
CH$LINK: KNAPSACK C00012628

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 20(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$CHROMATOGRAPHY: RETENTION_TIME 3.25
AC$CHROMATOGRAPHY: NAPS_RTI 989
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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-003s-0690020000-24a508434f7020c012ec
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0706 C6H9+ 8.78
  105.0707 C8H9+ 7.73
  107.0865 C8H11+ 8.96
  109.0651 C7H9O1+ 2.77
  123.0808 C8H11O1+ 2.84
  127.0395 C6H7O3+ 4.2
  143.0857 C11H11+ 1.12
  149.0594 C9H9O2+ -2.07
  161.097 C11H13O1+ 5.57
  165.0555 C9H9O3+ 5.34
  171.1174 C13H15+ 3.25
  173.0603 C11H9O2+ 3.42
  175.0758 C11H11O2+ 2.51
  183.1178 C14H15+ 5.22
  185.1332 C14H17+ 3.8
  187.1116 C13H15O1+ -0.82
  189.1286 C13H17O1+ 6.31
  191.0711 C11H11O3+ 4.34
  193.1231 C12H17O2+ 4.06
  195.0663 C10H11O4+ 5.74
  195.1176 C15H15+ 3.87
  201.0546 C12H9O3+ -0.09
  201.1281 C14H17O1+ 3.45
  203.07 C12H11O3+ -1.33
  203.1446 C14H19O1+ 7.59
  213.128 C15H17O1+ 2.79
  217.0867 C13H13O3+ 3.58
  219.0662 C12H11O4+ 4.66
  227.0712 C14H11O3+ 4.1
  231.1388 C15H19O2+ 3.6
  237.0766 C12H13O5+ 3.62
  245.0813 C14H13O4+ 1.91
  247.1337 C15H19O3+ 3.33
  249.1497 C15H21O3+ 4.7
  263.0925 C14H15O5+ 4.2
  281.1029 C14H17O6+ 3.36
  467.208 C27H31O7+ 3.36
  485.219 C27H33O8+ 4.14
  511.2361 C29H35O8+ 6.76
  529.2456 C29H37O9+ 4.52
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
//