MassBank Record: AC000603

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Satratoxin H; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
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ACCESSION: AC000603
RECORD_TITLE: Satratoxin H; LC-ESI-ITFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 231.1381
MS$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$SPLASH: splash10-05o1-2970000000-36351cf3d688a21069ec
PK$ANNOTATION: 79.055 C6H7+ 9.66
  186.1462 C7H22O5+ 0.13
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  59.1728 21369.1015625 112
  60.7756 20278.7421875 106
  64.0646 18719.103515625 98
  69.1834 23536.908203125 124
  75.0763 22143.453125 116
  76.6668 22575.669921875 118
  79.0542 26146.669921875 137
  81.0708 29153.5078125 153
  84.9959 20696.505859375 109
  93.0699 26745.927734375 141
  103.2827 26831.64453125 141
  105.0699 158155.65625 839
  107.0855 29760.6640625 157
  108.1899 23274.935546875 122
  123.0804 36388.171875 192
  127.039 48977.1484375 259
  143.0855 24885.330078125 131
  157.1012 24322.876953125 128
  159.1168 39719.72265625 210
  161.0961 40887.203125 216
  161.2612 25419.97265625 134
  173.0597 34106.625 180
  175.0754 33831.65625 178
  183.1168 33917.05078125 179
  185.1325 48546.94921875 257
  186.1462 25165.201171875 132
  191.0703 47169.6328125 249
  195.0652 42959.11328125 227
  199.0754 24242.06640625 127
  199.9902 25634.73828125 135
  201.1274 45906.1796875 242
  208.2332 27599.359375 145
  212.0433 29080.1875 153
  213.1274 50142.71484375 265
  217.0859 39573.81640625 209
  219.0652 143877.734375 763
  219.138 23783.71875 125
  231.138 188148.8125 999
  249.1513 75499.125 400
  407.4119 26269.607421875 138
  452.9305 26183.353515625 138
//