MassBank Record: AC000272



 Verrucarol; LC-ESI-ITFT; MS2; CE=40; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000272
RECORD_TITLE: Verrucarol; LC-ESI-ITFT; MS2; CE=40; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 AC$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 105.0699 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$SPLASH: splash10-0a4l-2910000000-4f1b04e9a9ff76199a07 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 69.0703 C5H9+ 5.96 71.0496 C4H7O1+ 6.39 79.0547 C6H7+ 5.87 81.0702 C6H9+ 3.85 83.0495 C5H7O1+ 4.26 85.0288 C4H5O2+ 4.66 91.0545 C7H7+ 2.9 93.07 C7H9+ 1.2 95.0493 C6H7O1+ 1.62 95.0857 C7H11+ 1.68 97.0648 C6H9O1+ 0.02 97.1013 C7H13+ 1.11 105.0699 C8H9+ 0.11 107.0493 C7H7O1+ 1.44 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1012 C8H13+ 0.07 111.0804 C7H11O1+ -0.45 115.0389 C5H7O3+ -0.57 117.0699 C9H9+ 0.1 119.0853 C9H11+ -2.02 121.0645 C8H9O1+ -2.46 121.1009 C9H13+ -2.41 123.0441 C7H7O2+ 0.36 123.08 C8H11O1+ -3.66 125.0595 C7H9O2+ -1.66 125.0957 C8H13O1+ -3.21 127.075 C7H11O2+ -2.83 129.0693 C10H9+ -4.56 131.0851 C10H11+ -3.36 133.0645 C9H9O1+ -2.24 133.1007 C10H13+ -3.7 135.08 C9H11O1+ -3.33 135.1165 C10H15+ -2.55 137.0595 C8H9O2+ -1.52 137.0956 C9H13O1+ -3.66 142.0772 C11H10+ -3.62 143.0849 C11H11+ -4.47 145.0639 C10H9O1+ -6.19 145.1006 C11H13+ -4.08 147.0796 C10H11O1+ -5.78 147.1162 C11H15+ -4.38 149.0956 C10H13O1+ -3.37 149.1318 C11H17+ -4.67 155.0848 C12H11+ -4.77 156.093 C12H12+ -2.34 157.1004 C12H13+ -5.04 159.0799 C11H11O1+ -3.46 159.1162 C12H15+ -4.05 161.0953 C11H13O1+ -4.98 161.1319 C12H17+ -3.7 163.0751 C10H11O2+ -1.59 163.1113 C11H15O1+ -2.78 165.0692 C13H9+ -4.17 165.127 C11H17O1+ -2.46 169.1005 C13H13+ -4.09 170.1087 C13H14+ -1.87 171.0799 C12H11O1+ -3.21 171.1162 C13H15+ -3.76 173.0958 C12H13O1+ -1.74 173.1316 C13H17+ -5.18 175.1112 C12H15O1+ -3.16 175.1475 C13H19+ -3.7 177.1266 C12H17O1+ -4.55 180.0925 C14H12+ -4.81 181.0856 C10H13O3+ -1.78 183.1158 C14H15+ -5.7 185.0959 C13H13O1+ -1.09 185.1316 C14H17+ -4.84 187.111 C13H15O1+ -4.03 189.1266 C13H17O1+ -4.26 195.1156 C15H15+ -6.38 198.1038 C14H14O1+ -0.65 201.1256 C14H17O1+ -8.98 203.1424 C14H19O1+ -3.24 205.122 C13H17O2+ -1.54 213.1267 C15H17O1+ -3.31 219.1369 C14H19O2+ -4.87 231.137 C15H19O2+ -4.19 249.1474 C15H21O3+ -4.54 267.1584 C15H23O4+ -2.59 PK$NUM_PEAK: 83 PK$PEAK: m/z int. rel.int. 67.0542 32319.71484375 205 69.0335 11450.5927734375 72 69.0699 13929.0595703125 87 71.0491 10569.806640625 66 79.0542 40740.46875 259 81.0699 116939.0 745 83.0491 9908.7861328125 62 85.0284 16101.3720703125 101 91.0542 30360.48828125 192 93.0699 105693.8828125 673 95.0491 40365.9296875 256 95.0855 78790.3125 502 97.0648 52559.90625 334 97.1012 6002.92919921875 37 105.0699 156627.109375 999 107.0491 11587.7451171875 72 107.0855 121976.8125 777 109.0648 50111.58203125 318 109.1012 46678.69921875 297 111.0804 9883.5654296875 62 115.039 12508.5810546875 78 117.0699 19213.83203125 121 119.0855 79359.5859375 505 121.0648 93866.078125 598 121.1012 29525.091796875 187 123.0441 5109.7041015625 31 123.0804 34595.2109375 219 125.0597 19026.029296875 120 125.0961 10306.890625 64 127.0754 30982.169921875 196 129.0699 36530.953125 232 131.0855 60475.42578125 385 133.0648 20850.15625 132 133.1012 73362.3359375 467 135.0804 38073.76953125 242 135.1168 16857.37109375 106 137.0597 10889.107421875 68 137.0961 17114.119140625 108 142.0777 5273.9775390625 32 143.0855 105274.1171875 671 145.0648 9949.4208984375 62 145.1012 87888.265625 560 147.0804 31123.8125 197 147.1168 38946.9453125 247 149.0961 10285.015625 64 149.1325 25786.458984375 163 155.0855 21390.466796875 135 156.0934 16191.798828125 102 157.1012 77295.875 492 159.0804 14438.44921875 91 159.1168 138704.453125 884 161.0961 38152.45703125 242 161.1325 58290.79296875 371 163.0754 6072.98388671875 37 163.1118 14031.08203125 88 165.0699 5932.29248046875 36 165.1274 5589.7763671875 34 169.1012 26991.544921875 171 170.109 5737.79345703125 35 171.0804 13983.1337890625 88 171.1168 90301.4140625 575 173.0961 27682.7578125 175 173.1325 19311.76953125 122 175.1118 39947.8828125 254 175.1481 19996.771484375 126 177.1274 38109.0234375 242 180.0934 14413.37890625 91 181.0859 9064.9248046875 56 183.1168 17471.08203125 110 185.0961 9457.4267578125 59 185.1325 127322.125 811 187.1118 27978.927734375 177 189.1274 37700.5 239 195.1168 28976.125 184 198.1039 5990.69189453125 37 201.1274 34423.5 218 203.1431 56430.73828125 359 205.1223 13091.9599609375 82 213.1274 52209.39453125 332 219.138 24000.20703125 152 231.138 70661.7109375 450 249.1485 44269.95703125 281 267.1591 9083.751953125 56 //