MassBank Record: AC000556

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Roridin A; LC-ESI-ITFT; MS2; CE: 20; R=17500; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: 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: 532.2672300000000404907041229307651519775390625
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$LINK: CAS 14729-29-4
CH$LINK: CHEMSPIDER 10292586
CH$LINK: COMPTOX DTXSID00891839
CH$LINK: INCHIKEY NSFWWJIQIKBZMJ-PAGWOCKZSA-N
CH$LINK: KNAPSACK C00003179
CH$LINK: PUBCHEM CID:9915017

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20(NCE)
AC$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$CHROMATOGRAPHY: NAPS_RTI 1106
AC$CHROMATOGRAPHY: RETENTION_TIME 3.46
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$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-000t-1490000000-5dbdc126a0cc4d1f20d7
PK$ANNOTATION: 81.0701 C6H9+ 2.62
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
//