MassBank Record: AC000269



 Verrucarol; LC-ESI-ITFT; MS2; CE=20; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, Justin B., and Mark W. Sumarah. Analytical and bioanalytical chemistry 408.12 (2016): 3083-3091.
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$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: IONIZATION_VOLTAGE 3.9 kV AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 AC$MASS_SPECTROMETRY: RESOLUTION 17500 AC$CHROMATOGRAPHY: COLUMN_NAME Agilent RRHD Eclipse 50 x 2 mm, 1.8 uM AC$CHROMATOGRAPHY: FLOW GRADIENT 00:0 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 2.96 AC$CHROMATOGRAPHY: NAPS_RTI 719 AC$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$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-00l2-0590000000-7a8ad51a053b41b94f28 PK$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 //