MassBank Record: AC000559

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Roridin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+H]+

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

ACCESSION: 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: 532.2672300000000404907041229307651519775390625
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50(NCE)
AC$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$FOCUSED_ION: BASE_PEAK 81.0702
MS$FOCUSED_ION: PRECURSOR_M/Z 533.274
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination

PK$SPLASH: splash10-0a5c-3900000000-c003f63c9adfabdc109b
PK$ANNOTATION: 67.0547 C5H7+ 6.92
  97.0648 C6H9O1+ 0.02
  107.0491 C7H7O1+ -0.43
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
//