ACCESSION: MSBNK-AAFC-AC000563
RECORD_TITLE: Roridin A; LC-ESI-ITFT; MS2; CE: 50; R=17500; [M+Na]+
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$FOCUSED_ION: BASE_PEAK 279.1193
MS$FOCUSED_ION: PRECURSOR_M/Z 555.2559
MS$FOCUSED_ION: PRECURSOR_TYPE [M+Na]+
MS$DATA_PROCESSING: DEPROFILE Proteowizard
MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination
MS$DATA_PROCESSING: INTENSITY CUTOFF 0.05 Base Peak

PK$SPLASH: splash10-0059-3920000000-bc6630872dd758167651
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0548 C5H7+ 8.41
  69.034 C4H5O1+ 7.33
  69.0704 C5H9+ 7.41
  79.0547 C6H7+ 5.87
  81.0702 C6H9+ 3.85
  91.0544 C7H7+ 1.8
  93.0701 C7H9+ 2.28
  95.0493 C6H7O1+ 1.62
  95.0857 C7H11+ 1.68
  105.0699 C8H9+ 0.11
  107.0494 C7H7O1+ 2.37
  107.0855 C8H11+ -0.37
  109.0645 C7H9O1+ -2.73
  109.1009 C8H13+ -2.68
  117.0698 C9H9+ -0.75
  119.0853 C9H11+ -2.02
  121.0647 C8H9O1+ -0.81
  121.1009 C9H13+ -2.41
  123.0802 C8H11O1+ -2.03
  125.057 C5H10O2Na1+ -2.43
  128.0617 C10H8+ -2.83
  129.0695 C10H9+ -3.01
  131.0851 C10H11+ -3.36
  133.0641 C9H9O1+ -5.25
  133.1007 C10H13+ -3.7
  135.0802 C9H11O1+ -1.85
  142.078 C11H10+ 2.01
  143.085 C11H11+ -3.77
  144.0929 C11H12+ -3.23
  145.1007 C11H13+ -3.39
  147.0798 C10H11O1+ -4.42
  147.1164 C11H15+ -3.02
  149.0956 C10H13O1+ -3.37
  153.0515 C6H10O3Na1+ -4.67
  155.0849 C12H11+ -4.13
  156.0931 C12H12+ -1.7
  157.1006 C12H13+ -3.77
  159.1162 C12H15+ -4.05
  161.0953 C11H13O1+ -4.98
  161.1319 C12H17+ -3.7
  162.1038 C11H14O1+ -0.79
  169.1008 C13H13+ -2.32
  170.1087 C13H14+ -1.87
  171.0623 C6H12O4Na1+ -2.78
  171.1163 C13H15+ -3.18
  173.1317 C13H17+ -4.6
  175.1113 C12H15O1+ -2.59
  175.1474 C13H19+ -4.27
  177.0515 C8H10O3Na1+ -4.03
  177.0898 C9H14O2Na1+ 6.73
  180.0924 C14H12+ -5.36
  185.1316 C14H17+ -4.84
  187.111 C13H15O1+ -4.03
  189.1268 C13H17O1+ -3.2
  195.0622 C8H12O4Na1+ -2.95
  203.1424 C14H19O1+ -3.24
  231.1372 C15H19O2+ -3.32
  263.1244 C13H20O4Na1+ -3.74
  279.1193 C13H20O5Na1+ -3.56
  325.1243 C14H22O7Na1+ -4.51
  555.2549 C29H40O9Na1+ -2.8
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  67.0542 934106.0625 293
  69.0335 158689.09375 49
  69.0699 127206.3203125 39
  79.0542 886863.4375 278
  81.0699 1384902.625 436
  91.0542 841535.8125 264
  93.0699 1269573.125 399
  95.0491 2571848.0 810
  95.0855 1112126.0 349
  105.0699 1859870.5 585
  107.0491 190346.9375 59
  107.0855 649665.75 204
  109.0648 382647.3125 119
  109.1012 188598.125 58
  117.0699 371756.875 116
  119.0855 1882201.5 593
  121.0648 523834.09375 164
  121.1012 360502.78125 112
  123.0804 383798.25 120
  125.0573 201586.515625 62
  128.0621 163978.125 50
  129.0699 305524.6875 95
  131.0855 1251766.25 394
  133.0648 136981.671875 42
  133.1012 786566.5625 247
  135.0804 404197.25 126
  142.0777 236373.28125 73
  143.0855 860609.1875 270
  144.0934 129399.7578125 39
  145.1012 687994.4375 216
  147.0804 431091.53125 135
  147.1168 420180.9375 131
  149.0961 834624.9375 262
  153.0522 499328.09375 156
  155.0855 125846.0 38
  156.0934 186412.8125 57
  157.1012 648056.1875 203
  159.1168 814358.125 256
  161.0961 441133.625 138
  161.1325 206237.6875 64
  162.1039 165027.359375 51
  169.1012 135375.015625 41
  170.109 228390.875 71
  171.0628 1250046.125 393
  171.1168 201316.78125 62
  173.1325 192359.0625 59
  175.1118 192061.15625 59
  175.1481 327050.65625 102
  177.0522 3057542.0 963
  177.0886 287575.78125 89
  180.0934 106425.7421875 32
  185.1325 315313.875 98
  187.1118 134606.34375 41
  189.1274 214091.96875 66
  195.0628 136915.34375 42
  203.1431 203370.859375 63
  231.138 1696355.5 534
  263.1254 177510.203125 55
  279.1203 3168471.5 999
  325.1258 1612632.875 507
  555.2565 841603.875 264
//