MassBank Record: AC000268



 Verrucarol; LC-ESI-ITFT; MS2; CE=10; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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, 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 AC$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$SPLASH: splash10-015a-0490000000-39359fa2410f4952cc57 PK$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 //