ACCESSION: MSBNK-AAFC-AC000556
RECORD_TITLE: Roridin A; 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$NAME: Roridin A
CH$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 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$CHROMATOGRAPHY: RETENTION_TIME 3.46
AC$CHROMATOGRAPHY: NAPS_RTI 1106
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 249.1471
MS$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$SPLASH: splash10-000t-1490000000-5dbdc126a0cc4d1f20d7
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0701 C6H9+ 2.62
  85.065 C5H9O1+ 2.37
  105.0698 C8H9+ -0.84
  107.0854 C8H11+ -1.31
  109.0646 C7H9O1+ -1.82
  123.08 C8H11O1+ -3.66
  125.0592 C7H9O2+ -4.06
  133.1005 C10H13+ -5.2
  137.059 C8H9O2+ -5.17
  161.0952 C11H13O1+ -5.6
  185.1315 C14H17+ -5.38
  193.1213 C12H17O2+ -5.26
  195.1158 C15H15+ -5.35
  201.1263 C14H17O1+ -5.5
  203.142 C14H19O1+ -5.21
  213.1262 C15H17O1+ -5.66
  219.1367 C14H19O2+ -5.79
  231.1367 C15H19O2+ -5.49
  249.1471 C15H21O3+ -5.74
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  81.0699 1471251.5 55
  85.0648 5615023.0 212
  105.0699 1511648.75 56
  107.0855 2010879.25 75
  109.0648 2110925.25 79
  123.0804 1506514.25 56
  125.0597 1570975.25 58
  133.1012 2914487.75 110
  137.0597 2447287.25 92
  161.0961 1545371.25 57
  185.1325 3009445.25 113
  193.1223 5193340.0 196
  195.1168 1777620.75 66
  201.1274 1147420.125 42
  203.1431 2094152.75 78
  213.1274 2771531.25 104
  219.138 854297.5625 31
  231.138 13203252.0 501
  249.1485 26251542.0 999
//