ACCESSION: MSBNK-AAFC-AC000268
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE: 10; 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 10(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$SPLASH: splash10-015a-0490000000-f3a4bbe148516f3cd38a
PK$ANNOTATION: m/z tentative_formula mass_error(ppm)
  81.0702 C6H9+ 3.85
  93.0701 C7H9+ 2.28
  95.0856 C7H11+ 0.63
  97.0649 C6H9O1+ 1.05
  105.0698 C8H9+ -0.84
  107.0855 C8H11+ -0.37
  109.0647 C7H9O1+ -0.9
  109.1012 C8H13+ 0.07
  119.0853 C9H11+ -2.02
  121.0644 C8H9O1+ -3.29
  123.0801 C8H11O1+ -2.84
  127.0751 C7H11O2+ -2.05
  133.1007 C10H13+ -3.7
  135.08 C9H11O1+ -3.33
  137.0954 C9H13O1+ -5.12
  143.0852 C11H11+ -2.38
  145.1007 C11H13+ -3.39
  157.1006 C12H13+ -3.77
  159.1162 C12H15+ -4.05
  161.0955 C11H13O1+ -3.74
  161.1319 C12H17+ -3.7
  171.1161 C13H15+ -4.35
  173.0948 C12H13O1+ -7.52
  175.1113 C12H15O1+ -2.59
  175.1474 C13H19+ -4.27
  177.1266 C12H17O1+ -4.55
  185.1318 C14H17+ -3.76
  187.1108 C13H15O1+ -5.1
  187.1471 C14H19+ -5.6
  189.1266 C13H17O1+ -4.26
  195.1161 C15H15+ -3.81
  201.1266 C14H17O1+ -4.01
  203.1424 C14H19O1+ -3.24
  205.1216 C13H17O2+ -3.49
  213.1265 C15H17O1+ -4.25
  219.137 C14H19O2+ -4.42
  231.137 C15H19O2+ -4.19
  237.1476 C14H21O3+ -3.92
  249.1475 C15H21O3+ -4.13
  267.1579 C15H23O4+ -4.46
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  81.0699 67968.6953125 74
  93.0699 45699.1328125 50
  95.0855 40120.35546875 43
  97.0648 41521.0546875 45
  105.0699 101210.3828125 112
  107.0855 92746.765625 102
  109.0648 29329.779296875 31
  109.1012 64853.1171875 71
  119.0855 35272.11328125 38
  121.0648 57655.6875 63
  123.0804 38966.359375 42
  127.0754 67979.015625 74
  133.1012 48056.61328125 52
  135.0804 46879.9375 51
  137.0961 29132.744140625 31
  143.0855 44329.11328125 48
  145.1012 55237.58984375 60
  157.1012 53351.703125 58
  159.1168 162941.0625 180
  161.0961 41281.23046875 45
  161.1325 62899.7109375 69
  171.1168 95155.140625 105
  173.0961 28850.197265625 31
  175.1118 38058.21484375 41
  175.1481 40926.08984375 44
  177.1274 46656.80859375 51
  185.1325 252462.9375 280
  187.1118 40762.59765625 44
  187.1481 47194.0078125 51
  189.1274 83969.96875 92
  195.1168 67805.046875 74
  201.1274 66240.796875 72
  203.1431 308518.09375 343
  205.1223 40138.35546875 43
  213.1274 282757.90625 314
  219.138 167893.109375 186
  231.138 657280.125 732
  237.1485 46682.78125 51
  249.1485 895590.25 999
  267.1591 767493.875 855
//