ACCESSION: MSBNK-AAFC-AC000557
RECORD_TITLE: Roridin A; 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$NAME: Roridin A
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.46
AC$CHROMATOGRAPHY: NAPS_RTI 1106
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 231.1367
MS$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$SPLASH: splash10-001r-2930000000-7360b15504a07849bb03
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  79.0545 C6H7+ 3.34
  81.0702 C6H9+ 3.85
  85.065 C5H9O1+ 2.37
  91.0542 C7H7+ -0.4
  93.0699 C7H9+ 0.13
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0646 C7H9O1+ -1.82
  111.0802 C7H11O1+ -2.25
  119.0488 C8H7O1+ -2.91
  119.0851 C9H11+ -3.69
  121.0644 C8H9O1+ -3.29
  123.08 C8H11O1+ -3.66
  125.0592 C7H9O2+ -4.06
  127.0749 C7H11O2+ -3.62
  131.0699 C6H11O3+ -2.82
  131.0849 C10H11+ -4.88
  133.1006 C10H13+ -4.45
  137.0591 C8H9O2+ -4.44
  139.0747 C8H11O2+ -4.75
  141.0903 C8H13O2+ -5.05
  143.0848 C11H11+ -5.17
  145.1005 C11H13+ -4.77
  147.116 C11H15+ -5.74
  149.0954 C10H13O1+ -4.71
  157.1003 C12H13+ -5.68
  159.116 C12H15+ -5.3
  161.0952 C11H13O1+ -5.6
  163.1108 C11H15O1+ -5.85
  169.1003 C13H13+ -5.27
  171.1158 C13H15+ -6.1
  173.1315 C13H17+ -5.75
  175.1108 C12H15O1+ -5.45
  175.1468 C13H19+ -7.7
  183.1159 C14H15+ -5.16
  185.1315 C14H17+ -5.38
  187.1107 C13H15O1+ -5.63
  189.1264 C13H17O1+ -5.32
  193.1214 C12H17O2+ -4.74
  195.1158 C15H15+ -5.35
  201.1264 C14H17O1+ -5.0
  203.142 C14H19O1+ -5.21
  213.1262 C15H17O1+ -5.66
  219.1368 C14H19O2+ -5.33
  231.1367 C15H19O2+ -5.49
  249.1471 C15H21O3+ -5.74
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  79.0542 351846.3125 38
  81.0699 4360397.5 487
  85.0648 6117300.0 684
  91.0542 295442.0625 32
  93.0699 1513122.375 168
  95.0491 1186128.875 131
  95.0855 870868.9375 96
  97.0648 324020.71875 35
  105.0699 3228355.25 360
  107.0855 3295699.25 368
  109.0648 2618807.0 292
  111.0804 325513.625 35
  119.0491 293639.5625 31
  119.0855 661041.6875 73
  121.0648 837446.25 92
  123.0804 3380111.25 377
  125.0597 1626178.125 181
  127.0754 363015.28125 39
  131.0703 340690.75 37
  131.0855 976526.4375 108
  133.1012 3589625.25 401
  137.0597 1722900.25 192
  139.0754 390929.375 42
  141.091 491622.78125 54
  143.0855 1818568.0 202
  145.1012 1006366.5625 111
  147.1168 711387.1875 78
  149.0961 307918.1875 33
  157.1012 1675054.25 186
  159.1168 1023656.0 113
  161.0961 2103944.0 234
  163.1118 626421.125 69
  169.1012 691412.0625 76
  171.1168 1009819.25 112
  173.1325 481502.1875 52
  175.1118 1340152.25 149
  175.1481 303012.5625 32
  183.1168 707079.75 78
  185.1325 3842636.0 429
  187.1118 559062.4375 61
  189.1274 1293637.875 144
  193.1223 5177399.0 579
  195.1168 2274651.75 253
  201.1274 1847585.625 206
  203.1431 1969189.625 219
  213.1274 2341527.5 261
  219.138 637848.625 70
  231.138 8920468.0 999
  249.1485 6045123.5 676
//