ACCESSION: MSBNK-AAFC-AC000269
RECORD_TITLE: Verrucarol; 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$NAME: Verrucarol
CH$COMPOUND_CLASS: Natural Product; Fungal metabolite
CH$FORMULA: C₁₅H₂₂O₄
CH$EXACT_MASS: 266.15181
CH$SMILES: CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@@]34CO4)O2)O)C)CO
CH$IUPAC: InChI=1S/C15H22O4/c1-9-3-4-14(7-16)11(5-9)19-12-6-10(17)13(14,2)15(12)8-18-15/h5,10-12,16-17H,3-4,6-8H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1
CH$LINK: INCHIKEY ZSRVBNXAPSQDFY-OJVARPOJSA-N
CH$LINK: CAS 2198-92-7
CH$LINK: PUBCHEM CID:10038552
CH$LINK: CHEMSPIDER 8214117
CH$LINK: KNAPSACK C00036239

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$CHROMATOGRAPHY: RETENTION_TIME 2.52
AC$CHROMATOGRAPHY: NAPS_RTI 605
AC$CHROMATOGRAPHY: SOLVENT A H2O 0.1% FA
AC$CHROMATOGRAPHY: SOLVENT B ACN 0.1% FA

MS$FOCUSED_ION: BASE_PEAK 249.1475
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1585
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$SPLASH: splash10-00l2-0590000000-03e6b78b20bb9fc88f72
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0702 C6H9+ 3.85
  93.07 C7H9+ 1.2
  95.0858 C7H11+ 2.73
  97.065 C6H9O1+ 2.08
  105.0698 C8H9+ -0.84
  107.0856 C8H11+ 0.56
  109.0648 C7H9O1+ 0.02
  109.1011 C8H13+ -0.84
  119.0853 C9H11+ -2.02
  121.0644 C8H9O1+ -3.29
  121.1012 C9H13+ 0.07
  123.0801 C8H11O1+ -2.84
  127.075 C7H11O2+ -2.83
  131.0851 C10H11+ -3.36
  133.1008 C10H13+ -2.95
  135.08 C9H11O1+ -3.33
  137.0958 C9H13O1+ -2.2
  143.085 C11H11+ -3.77
  145.1006 C11H13+ -4.08
  147.1166 C11H15+ -1.66
  157.1007 C12H13+ -3.13
  159.1162 C12H15+ -4.05
  161.0954 C11H13O1+ -4.36
  161.1318 C12H17+ -4.32
  171.1161 C13H15+ -4.35
  175.1108 C12H15O1+ -5.45
  175.1471 C13H19+ -5.98
  177.1264 C12H17O1+ -5.68
  185.1316 C14H17+ -4.84
  187.1113 C13H15O1+ -2.43
  187.1471 C14H19+ -5.6
  189.1266 C13H17O1+ -4.26
  195.116 C15H15+ -4.33
  201.1267 C14H17O1+ -3.51
  203.1422 C14H19O1+ -4.22
  205.1211 C13H17O2+ -5.93
  213.1264 C15H17O1+ -4.72
  219.1371 C14H19O2+ -3.96
  221.1526 C14H21O2+ -4.61
  231.137 C15H19O2+ -4.19
  237.1475 C14H21O3+ -4.34
  249.1475 C15H21O3+ -4.13
  267.158 C15H23O4+ -4.09
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  81.0699 59694.015625 81
  93.0699 36070.62109375 48
  95.0855 47715.234375 64
  97.0648 41669.69140625 56
  105.0699 89410.0546875 122
  107.0855 89433.921875 122
  109.0648 29011.306640625 39
  109.1012 51745.32421875 70
  119.0855 35677.1796875 48
  121.0648 47392.58984375 64
  121.1012 27765.9765625 37
  123.0804 27905.234375 37
  127.0754 69774.453125 95
  131.0855 29063.626953125 39
  133.1012 44029.05859375 59
  135.0804 40043.79296875 54
  137.0961 27300.875 36
  143.0855 45735.9453125 62
  145.1012 51741.9765625 70
  147.1168 25353.013671875 33
  157.1012 54053.44921875 73
  159.1168 146114.796875 200
  161.0961 35929.14453125 48
  161.1325 66475.7578125 90
  171.1168 75559.515625 103
  175.1118 28527.435546875 38
  175.1481 41784.92578125 56
  177.1274 55216.27734375 75
  185.1325 247254.703125 340
  187.1118 31245.9296875 42
  187.1481 29512.380859375 39
  189.1274 60033.3515625 81
  195.1168 58320.28515625 79
  201.1274 63649.96484375 86
  203.1431 251055.765625 345
  205.1223 34829.3828125 47
  213.1274 252297.609375 347
  219.138 142898.0625 196
  221.1536 29681.4296875 39
  231.138 553771.4375 763
  237.1485 36657.15625 49
  249.1485 724433.5 999
  267.1591 553672.6875 763
//