ACCESSION: MSBNK-AAFC-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: 528.23593
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30(NCE)
AC$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 231.1381
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: splash10-05o1-2970000000-36351cf3d688a21069ec
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
79.055 C6H7+ 9.66
93.0707 C7H9+ 8.72
105.0707 C8H9+ 7.73
107.086 C8H11+ 4.3
123.0816 C8H11O1+ 9.34
127.0395 C6H7O3+ 4.2
143.0861 C11H11+ 3.91
157.1013 C12H13+ 0.69
159.1172 C12H15+ 2.24
161.0968 C11H13O1+ 4.33
173.0613 C11H9O2+ 9.2
175.0767 C11H11O2+ 7.65
183.1179 C14H15+ 5.77
185.1327 C14H17+ 1.1
186.1462 C7H22O5+ 0.13
191.0711 C11H11O3+ 4.34
195.0653 C10H11O4+ 0.62
199.0757 C13H11O2+ 1.71
201.1285 C14H17O1+ 5.44
213.1287 C15H17O1+ 6.07
217.0868 C13H13O3+ 4.04
219.0658 C12H11O4+ 2.83
219.1393 C14H19O2+ 6.08
231.1381 C15H19O2+ 0.57
PK$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
//
