ACCESSION: MSBNK-AAFC-AC000559
RECORD_TITLE: Roridin A; LC-ESI-ITFT; MS2; CE: 50; 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$NAME: Roridin A
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₂₉H₄₀O₉
CH$EXACT_MASS: 532.26723
CH$SMILES: C[C@@H]1CCO[C@H](/C=C/C=C\C(=O)O[C@@H]2C[C@@H]3[C@]4([C@]2([C@]5(CCC(=C[C@H]5O3)C)COC(=O)[C@H]1O)C)CO4)[C@@H](C)O
CH$IUPAC: InChI=1S/C29H40O9/c1-17-9-11-28-15-35-26(33)25(32)18(2)10-12-34-20(19(3)30)7-5-6-8-24(31)38-21-14-23(37-22(28)13-17)29(16-36-29)27(21,28)4/h5-8,13,18-23,25,30,32H,9-12,14-16H2,1-4H3/b7-5+,8-6-/t18-,19-,20-,21-,22-,23-,25+,27-,28-,29+/m1/s1
CH$LINK: INCHIKEY NSFWWJIQIKBZMJ-PAGWOCKZSA-N
CH$LINK: CAS 14729-29-4
CH$LINK: PUBCHEM CID:9915017
CH$LINK: CHEMSPIDER 10292586
CH$LINK: KNAPSACK C00003179
CH$LINK: COMPTOX DTXSID00891839

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 50(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$CHROMATOGRAPHY: RETENTION_TIME 3.46
AC$CHROMATOGRAPHY: NAPS_RTI 1106
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 81.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 533.274
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$SPLASH: splash10-0a5c-3900000000-c003f63c9adfabdc109b
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  69.034 C4H5O1+ 7.33
  79.0546 C6H7+ 4.6
  81.0702 C6H9+ 3.85
  83.0494 C5H7O1+ 3.06
  85.065 C5H9O1+ 2.37
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.0491 C7H7O1+ -0.43
  107.0854 C8H11+ -1.31
  109.0647 C7H9O1+ -0.9
  111.0802 C7H11O1+ -2.25
  117.0696 C9H9+ -2.46
  119.0488 C8H7O1+ -2.91
  119.0852 C9H11+ -2.86
  121.0644 C8H9O1+ -3.29
  121.1008 C9H13+ -3.24
  123.0801 C8H11O1+ -2.84
  125.0593 C7H9O2+ -3.26
  128.0616 C10H8+ -3.61
  129.0694 C10H9+ -3.78
  131.085 C10H11+ -4.12
  133.0644 C9H9O1+ -2.99
  133.1006 C10H13+ -4.45
  135.08 C9H11O1+ -3.33
  135.1161 C10H15+ -5.51
  137.0592 C8H9O2+ -3.71
  139.0747 C8H11O2+ -4.75
  141.0692 C11H9+ -4.88
  142.0771 C11H10+ -4.32
  143.0849 C11H11+ -4.47
  145.1005 C11H13+ -4.77
  147.0796 C10H11O1+ -5.78
  147.1161 C11H15+ -5.06
  149.0954 C10H13O1+ -4.71
  155.0847 C12H11+ -5.42
  156.0927 C12H12+ -4.27
  157.1004 C12H13+ -5.04
  159.0799 C11H11O1+ -3.46
  159.116 C12H15+ -5.3
  161.0953 C11H13O1+ -4.98
  161.1315 C12H17+ -6.18
  163.111 C11H15O1+ -4.62
  165.0691 C13H9+ -4.77
  168.0925 C13H12+ -5.15
  169.1003 C13H13+ -5.27
  170.1082 C13H14+ -4.81
  171.0795 C12H11O1+ -5.55
  171.1159 C13H15+ -5.52
  173.0953 C12H13O1+ -4.63
  173.1316 C13H17+ -5.18
  175.1109 C12H15O1+ -4.88
  180.0925 C14H12+ -4.81
  183.116 C14H15+ -4.61
  185.1315 C14H17+ -5.38
  187.1109 C13H15O1+ -4.56
  189.1263 C13H17O1+ -5.85
  193.1214 C12H17O2+ -4.74
  195.1159 C15H15+ -4.84
  201.1264 C14H17O1+ -5.0
  203.1423 C14H19O1+ -3.73
  213.1263 C15H17O1+ -5.19
  231.137 C15H19O2+ -4.19
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  67.0542 561460.9375 93
  69.0335 257290.90625 42
  79.0542 1417721.625 238
  81.0699 5911696.0 999
  83.0491 219531.21875 36
  85.0648 4162932.0 703
  91.0542 1314100.25 221
  93.0699 2808288.25 474
  95.0491 1844005.125 310
  95.0855 1834458.375 309
  97.0648 602541.0 100
  105.0699 5500142.0 929
  107.0491 504098.3125 84
  107.0855 3093821.5 522
  109.0648 2084096.375 351
  111.0804 276891.53125 45
  117.0699 562973.0 94
  119.0491 472996.0625 79
  119.0855 1566159.625 263
  121.0648 1017420.375 171
  121.1012 269249.28125 44
  123.0804 3066552.75 517
  125.0597 1080127.0 181
  128.0621 389408.46875 64
  129.0699 618349.75 103
  131.0855 1754589.75 295
  133.0648 276858.34375 45
  133.1012 3522944.75 594
  135.0804 274891.09375 45
  135.1168 263753.5 43
  137.0597 280386.5625 46
  139.0754 350546.96875 58
  141.0699 210495.078125 34
  142.0777 870593.5625 146
  143.0855 2596624.25 438
  145.1012 1397822.5 235
  147.0804 353156.96875 58
  147.1168 1040587.75 175
  149.0961 423439.625 70
  155.0855 450868.8125 75
  156.0934 636308.4375 106
  157.1012 2211679.5 373
  159.0804 239559.390625 39
  159.1168 1178818.625 198
  161.0961 2157750.75 363
  161.1325 260873.234375 43
  163.1118 358672.9375 59
  165.0699 586109.9375 98
  168.0934 361196.1875 60
  169.1012 578590.125 96
  170.109 580360.3125 97
  171.0804 212202.59375 34
  171.1168 777594.375 130
  173.0961 255301.96875 42
  173.1325 562769.75 94
  175.1118 687902.5 115
  180.0934 721302.6875 121
  183.1168 573413.25 95
  185.1325 1071766.25 180
  187.1118 263385.25 43
  189.1274 470533.75 78
  193.1223 579944.875 97
  195.1168 797175.25 133
  201.1274 697282.0625 116
  203.1431 379806.96875 63
  213.1274 367390.96875 61
  231.138 585379.875 98
//