MassBank Record: AC000270



 Verrucarol; LC-ESI-ITFT; MS2; CE=30; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000270
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE=30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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 231.1371 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$SPLASH: splash10-0a5j-1930000000-7024db15bf6ce078655d PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0548 C5H7+ 8.41 79.0546 C6H7+ 4.6 81.0703 C6H9+ 5.08 83.0494 C5H7O1+ 3.06 85.0288 C4H5O2+ 4.66 85.0652 C5H9O1+ 4.73 91.0544 C7H7+ 1.8 93.07 C7H9+ 1.2 95.0493 C6H7O1+ 1.62 95.0857 C7H11+ 1.68 97.0649 C6H9O1+ 1.05 105.0698 C8H9+ -0.84 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1011 C8H13+ -0.84 111.0806 C7H11O1+ 1.35 115.0389 C5H7O3+ -0.57 117.0696 C9H9+ -2.46 119.0852 C9H11+ -2.86 121.0645 C8H9O1+ -2.46 121.1011 C9H13+ -0.76 123.0803 C8H11O1+ -1.22 125.0594 C7H9O2+ -2.46 127.075 C7H11O2+ -2.83 129.0695 C10H9+ -3.01 131.0852 C10H11+ -2.59 133.0642 C9H9O1+ -4.49 133.1007 C10H13+ -3.7 135.08 C9H11O1+ -3.33 135.1164 C10H15+ -3.29 137.0594 C8H9O2+ -2.25 137.0955 C9H13O1+ -4.39 139.0748 C8H11O2+ -4.03 143.0851 C11H11+ -3.08 145.1007 C11H13+ -3.39 147.08 C10H11O1+ -3.06 147.1162 C11H15+ -4.38 149.0953 C10H13O1+ -5.38 149.1322 C11H17+ -1.98 155.085 C12H11+ -3.48 157.1005 C12H13+ -4.4 159.08 C11H11O1+ -2.83 159.1162 C12H15+ -4.05 161.0954 C11H13O1+ -4.36 161.1318 C12H17+ -4.32 163.0755 C10H11O2+ 0.86 163.1113 C11H15O1+ -2.78 165.127 C11H17O1+ -2.46 169.1005 C13H13+ -4.09 171.0802 C12H11O1+ -1.46 171.1161 C13H15+ -4.35 173.0957 C12H13O1+ -2.32 173.131 C13H17+ -8.64 175.1114 C12H15O1+ -2.02 175.1475 C13H19+ -3.7 177.1268 C12H17O1+ -3.42 181.0854 C10H13O3+ -2.88 183.1164 C14H15+ -2.42 185.0957 C13H13O1+ -2.17 185.1317 C14H17+ -4.3 187.1111 C13H15O1+ -3.5 187.1467 C14H19+ -7.74 189.1267 C13H17O1+ -3.73 195.1162 C15H15+ -3.3 201.1267 C14H17O1+ -3.51 203.1423 C14H19O1+ -3.73 205.1217 C13H17O2+ -3.0 207.1375 C13H19O2+ -2.26 213.1267 C15H17O1+ -3.31 219.1373 C14H19O2+ -3.05 221.1522 C14H21O2+ -6.42 231.1371 C15H19O2+ -3.76 249.1476 C15H21O3+ -3.73 267.158 C15H23O4+ -4.09 PK$NUM_PEAK: 74 PK$PEAK: m/z int. rel.int. 67.0542 17050.3671875 68 79.0542 18896.2890625 76 81.0699 84651.140625 345 83.0491 11205.1953125 44 85.0284 11469.8896484375 45 85.0648 11657.0712890625 46 91.0542 15981.048828125 64 93.0699 81367.84375 331 95.0491 34324.3046875 139 95.0855 66845.09375 272 97.0648 48854.0 198 105.0699 122445.03125 499 107.0855 119791.7890625 488 109.0648 45968.27734375 186 109.1012 60511.875 246 111.0804 13824.1201171875 55 115.039 16318.755859375 65 117.0699 14139.8232421875 56 119.0855 57499.828125 234 121.0648 89053.0234375 363 121.1012 31747.3828125 128 123.0804 39285.96484375 159 125.0597 23901.025390625 96 127.0754 52007.265625 211 129.0699 23443.1015625 94 131.0855 47917.68359375 194 133.0648 23541.576171875 95 133.1012 66836.1171875 272 135.0804 39223.87109375 159 135.1168 17830.060546875 71 137.0597 15952.2861328125 64 137.0961 19585.119140625 79 139.0754 10027.947265625 40 143.0855 85654.8828125 349 145.1012 84566.515625 344 147.0804 27268.0078125 110 147.1168 31518.115234375 127 149.0961 13132.3076171875 52 149.1325 27983.232421875 113 155.0855 12322.0498046875 49 157.1012 82960.46875 338 159.0804 10773.365234375 43 159.1168 172196.484375 703 161.0961 39705.234375 161 161.1325 71863.453125 292 163.0754 11890.19140625 47 163.1118 18027.80078125 72 165.1274 9965.9716796875 39 169.1012 29361.02734375 119 171.0804 22268.169921875 90 171.1168 103890.9140625 423 173.0961 31710.92578125 128 173.1325 24129.05859375 97 175.1118 48214.78125 196 175.1481 34668.0078125 140 177.1274 56069.79296875 228 181.0859 10187.7109375 40 183.1168 25233.515625 102 185.0961 11256.4267578125 45 185.1325 212819.1875 869 187.1118 43508.99609375 176 187.1481 17981.099609375 72 189.1274 60229.30078125 245 195.1168 62435.9765625 254 201.1274 62293.07421875 253 203.1431 143774.609375 586 205.1223 29033.236328125 117 207.138 10647.451171875 42 213.1274 160717.984375 656 219.138 70111.1484375 285 221.1536 21815.99609375 88 231.138 244567.984375 999 249.1485 209568.9375 855 267.1591 79386.703125 323 //