ACCESSION: MSBNK-AAFC-AC000558
RECORD_TITLE: Roridin A; LC-ESI-ITFT; MS2; CE: 35; 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 35(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$FOCUSED_ION: BASE_PEAK 85.065
MS$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$SPLASH: splash10-0540-2920000000-01a5d69dae43d346fbe0
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  67.0547 C5H7+ 6.92
  79.0545 C6H7+ 3.34
  81.0702 C6H9+ 3.85
  85.065 C5H9O1+ 2.37
  91.0543 C7H7+ 0.7
  93.07 C7H9+ 1.2
  95.0492 C6H7O1+ 0.57
  95.0856 C7H11+ 0.63
  97.0648 C6H9O1+ 0.02
  105.0698 C8H9+ -0.84
  107.0491 C7H7O1+ -0.43
  107.0854 C8H11+ -1.31
  109.0646 C7H9O1+ -1.82
  111.0803 C7H11O1+ -1.35
  117.0695 C9H9+ -3.31
  119.0488 C8H7O1+ -2.91
  119.0852 C9H11+ -2.86
  121.0644 C8H9O1+ -3.29
  121.1007 C9H13+ -4.06
  123.08 C8H11O1+ -3.66
  125.0592 C7H9O2+ -4.06
  127.0749 C7H11O2+ -3.62
  129.0694 C10H9+ -3.78
  131.0701 C6H11O3+ -1.3
  131.0849 C10H11+ -4.88
  133.0645 C9H9O1+ -2.24
  133.1006 C10H13+ -4.45
  135.0799 C9H11O1+ -4.07
  135.1163 C10H15+ -4.03
  137.0591 C8H9O2+ -4.44
  139.0748 C8H11O2+ -4.03
  141.0903 C8H13O2+ -5.05
  143.0849 C11H11+ -4.47
  145.1005 C11H13+ -4.77
  147.0797 C10H11O1+ -5.1
  147.1161 C11H15+ -5.06
  149.0953 C10H13O1+ -5.38
  157.1004 C12H13+ -5.04
  159.08 C11H11O1+ -2.83
  159.116 C12H15+ -5.3
  161.0953 C11H13O1+ -4.98
  161.1316 C12H17+ -5.56
  163.1109 C11H15O1+ -5.24
  165.0692 C13H9+ -4.17
  169.1003 C13H13+ -5.27
  170.1079 C13H14+ -6.57
  171.1159 C13H15+ -5.52
  173.0956 C12H13O1+ -2.9
  173.1315 C13H17+ -5.75
  175.1109 C12H15O1+ -4.88
  175.1468 C13H19+ -7.7
  180.0924 C14H12+ -5.36
  183.1159 C14H15+ -5.16
  185.1315 C14H17+ -5.38
  187.1108 C13H15O1+ -5.1
  189.1264 C13H17O1+ -5.32
  193.1214 C12H17O2+ -4.74
  195.1159 C15H15+ -4.84
  201.1264 C14H17O1+ -5.0
  203.1421 C14H19O1+ -4.72
  213.1263 C15H17O1+ -5.19
  219.1368 C14H19O2+ -5.33
  231.1368 C15H19O2+ -5.05
  249.1472 C15H21O3+ -5.34
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  67.0542 264124.65625 42
  79.0542 544793.5 88
  81.0699 5709634.0 940
  85.0648 6062222.5 999
  91.0542 407824.09375 66
  93.0699 1948488.0 320
  95.0491 1515664.375 249
  95.0855 1096899.25 179
  97.0648 426099.84375 69
  105.0699 4048493.5 666
  107.0491 286880.96875 46
  107.0855 3732757.75 614
  109.0648 2784453.75 458
  111.0804 349480.84375 56
  117.0699 260357.421875 41
  119.0491 409440.96875 66
  119.0855 887424.5 145
  121.0648 982665.75 161
  121.1012 248445.90625 39
  123.0804 4116922.25 678
  125.0597 1531628.375 251
  127.0754 240073.8125 38
  129.0699 311809.34375 50
  131.0703 333343.65625 53
  131.0855 1194496.125 196
  133.0648 261648.109375 42
  133.1012 3893932.0 641
  135.0804 349436.15625 56
  135.1168 261706.65625 42
  137.0597 1231428.625 202
  139.0754 469812.9375 76
  141.091 443715.375 72
  143.0855 2256401.25 371
  145.1012 1302857.875 213
  147.0804 283511.3125 45
  147.1168 1041340.3125 170
  149.0961 357558.0625 57
  157.1012 2179678.25 358
  159.0804 200257.4375 32
  159.1168 1210757.875 198
  161.0961 2421532.5 398
  161.1325 362714.5 58
  163.1118 614337.8125 100
  165.0699 229011.71875 36
  169.1012 739450.625 120
  170.109 256135.0 41
  171.1168 1113319.375 182
  173.0961 241030.421875 38
  173.1325 625751.6875 102
  175.1118 1511428.625 248
  175.1481 272913.3125 44
  180.0934 396331.5 64
  183.1168 934694.125 153
  185.1325 3448283.5 567
  187.1118 570629.0 93
  189.1274 1329427.625 218
  193.1223 3509273.0 577
  195.1168 2147107.5 353
  201.1274 1772619.375 291
  203.1431 1626928.625 267
  213.1274 1897345.375 311
  219.138 352624.5 57
  231.138 6052766.5 997
  249.1485 2714611.0 446
//