MassBank Record: AC000247



 traversianal; LC-ESI-ITFT; MS2; CE=50; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000247
RECORD_TITLE: traversianal; LC-ESI-ITFT; MS2; CE=50; 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
COMMENT: CONFIDENCE isolated standard

CH$NAME: traversianal CH$NAME: (1R,3aR,4E,6aS,7S,9aR,10aR)-3a-Hydroxy-7-isopropenyl-1,9a-dimethyl-3-oxo-1,2,3,3a,6,6a,7,8,9,9a,10,10a-dodecahydrodicyclopenta[a,d][8]annulene-4-carbaldehyde CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C20H28O3 CH$EXACT_MASS: 316.20386 CH$SMILES: C[C@@H]1CC(=O)[C@]/2([C@@H]1C[C@]3(CC[C@@H]([C@@H]3C/C=C2/C=O)C(=C)C)C)O CH$IUPAC: InChI=1S/C20H28O3/c1-12(2)15-7-8-19(4)10-17-13(3)9-18(22)20(17,23)14(11-21)5-6-16(15)19/h5,11,13,15-17,23H,1,6-10H2,2-4H3/b14-5-/t13-,15-,16+,17-,19-,20+/m1/s1 CH$LINK INCHIKEY: QXVAWAHULUVLPT-FHIBGDQLSA-N CH$LINK: CAS 108605-66-9 CH$LINK: PUBCHEM CID:6442110 CH$LINK: CHEMSPIDER 4946207
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 4.31 AC$CHROMATOGRAPHY: NAPS_RTI 1455 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 119.0854 MS$FOCUSED_ION: PRECURSOR_M/Z 317.2106 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-0api-2920000000-45e84279fd5df42abc21 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 55.0549 57.0705 67.0548 C5H7+ 8.41 69.034 C4H5O1+ 7.33 69.0704 C5H9+ 7.41 71.0498 C4H7O1+ 9.2 79.0546 C6H7+ 4.6 81.0703 C6H9+ 5.08 83.0498 C5H7O1+ 7.87 83.0857 C6H11+ 1.93 91.0544 C7H7+ 1.8 93.0701 C7H9+ 2.28 95.0492 C6H7O1+ 0.57 95.0857 C7H11+ 1.68 97.065 C6H9O1+ 2.08 105.0699 C8H9+ 0.11 107.0856 C8H11+ 0.56 109.0647 C7H9O1+ -0.9 109.101 C8H13+ -1.76 111.0805 C7H11O1+ 0.45 113.0596 C6H9O2+ -0.96 117.0696 C9H9+ -2.46 119.0854 C9H11+ -1.18 121.0646 C8H9O1+ -1.64 121.1009 C9H13+ -2.41 123.0802 C8H11O1+ -2.03 123.1167 C9H15+ -1.17 125.0594 C7H9O2+ -2.46 127.075 C7H11O2+ -2.83 128.0621 C10H8+ 0.3 129.0697 C10H9+ -1.46 131.0851 C10H11+ -3.36 133.0646 C9H9O1+ -1.49 133.1008 C10H13+ -2.95 135.0798 C9H11O1+ -4.81 135.1164 C10H15+ -3.29 137.0596 C8H9O2+ -0.79 137.0955 C9H13O1+ -4.39 141.0543 C7H9O3+ -2.25 141.0688 C11H9+ -7.71 142.077 C11H10+ -5.03 143.085 C11H11+ -3.77 144.093 C11H12+ -2.54 145.0645 C10H9O1+ -2.05 145.1007 C11H13+ -3.39 147.0804 C10H11O1+ -0.34 147.1163 C11H15+ -3.7 149.0953 C10H13O1+ -5.38 149.132 C11H17+ -3.33 155.0848 C12H11+ -4.77 156.0928 C12H12+ -3.63 157.1006 C12H13+ -3.77 158.1087 C12H14+ -2.01 159.08 C11H11O1+ -2.83 159.1162 C12H15+ -4.05 161.095 C11H13O1+ -6.84 161.1317 C12H17+ -4.94 163.0748 C10H11O2+ -3.43 163.1113 C11H15O1+ -2.78 167.0854 C13H11+ -0.84 168.0931 C13H12+ -1.58 169.1004 C13H13+ -4.68 170.1081 C13H14+ -5.4 171.0798 C12H11O1+ -3.8 171.1161 C13H15+ -4.35 173.0958 C12H13O1+ -1.74 173.1318 C13H17+ -4.02 175.1111 C12H15O1+ -3.73 175.1474 C13H19+ -4.27 177.09 C11H13O2+ -5.71 181.1007 C14H13+ -2.72 182.1082 C14H14+ -4.49 183.1161 C14H15+ -4.06 185.0965 C13H13O1+ 2.15 185.1318 C14H17+ -3.76 187.111 C13H15O1+ -4.03 187.1471 C14H19+ -5.6 189.1266 C13H17O1+ -4.26 193.1009 C15H13+ -1.51 195.1162 C15H15+ -3.3 196.1244 C15H16+ -1.38 197.0957 C14H13O1+ -2.04 197.1316 C15H17+ -4.55 199.111 C14H15O1+ -3.79 199.1481 C15H19+ -0.24 201.1266 C14H17O1+ -4.01 201.1637 C15H21+ -0.5 203.1433 C14H19O1+ 1.19 206.1086 C16H14+ -2.03 207.1165 C16H15+ -1.66 209.1316 C16H17+ -4.28 210.1392 C16H18+ -5.34 211.1113 C15H15O1+ -2.15 211.1473 C16H19+ -4.02 213.1271 C15H17O1+ -1.44 213.1637 C16H21+ -0.47 215.1063 C14H15O2+ -1.69 215.1431 C15H19O1+ 0.2 217.1219 C14H17O2+ -1.92 221.1314 C17H17+ -4.96 223.1483 C17H19+ 0.68 224.1558 C17H20+ -0.78 225.1269 C16H17O1+ -2.25 225.1631 C17H21+ -3.11 227.1429 C16H19O1+ -0.7 229.1221 C15H17O2+ -0.94 229.158 C16H21O1+ -3.1 229.1927 231.1375 C15H19O2+ -2.02 233.1333 C18H17+ 3.45 237.1633 C18H21+ -2.11 239.1425 C17H19O1+ -2.33 239.1786 C18H23+ -3.56 243.1376 C16H19O2+ -1.51 243.2101 C18H27+ -2.7 248.1554 C19H20+ -2.31 253.1945 C19H25+ -2.39 255.1738 C18H23O1+ -2.2 257.1531 C17H21O2+ -2.02 271.2045 C19H27O1+ -4.3 281.1887 C20H25O1+ -4.67 299.1997 C20H27O2+ -2.93 PK$NUM_PEAK: 122 PK$PEAK: m/z int. rel.int. 55.0549 26745.66015625 96 57.0705 13211.19921875 47 67.0542 59109.66796875 215 69.0335 253528.65625 925 69.0699 87287.2578125 318 71.0491 16369.1044921875 58 79.0542 63523.4765625 231 81.0699 176163.453125 642 83.0491 13591.3056640625 48 83.0855 28122.8984375 101 91.0542 71216.0234375 259 93.0699 194806.484375 710 95.0491 31508.671875 114 95.0855 142443.546875 519 97.0648 41839.3828125 151 105.0699 253610.03125 925 107.0855 190549.328125 695 109.0648 46849.67578125 170 109.1012 60715.12890625 220 111.0804 14584.3251953125 52 113.0597 111790.9453125 407 117.0699 41085.390625 149 119.0855 273610.25 999 121.0648 25869.009765625 93 121.1012 121024.1875 441 123.0804 34815.53515625 126 123.1168 25561.93359375 92 125.0597 26866.81640625 97 127.0754 12414.5380859375 44 128.0621 11446.3408203125 40 129.0699 37252.49609375 135 131.0855 148940.515625 543 133.0648 21797.09765625 78 133.1012 178275.15625 650 135.0804 20980.8046875 75 135.1168 72659.4375 264 137.0597 13116.94140625 46 137.0961 13238.685546875 47 141.0546 42379.35546875 153 141.0699 21092.82421875 76 142.0777 32657.244140625 118 143.0855 139519.328125 508 144.0934 15325.6689453125 55 145.0648 19464.2734375 70 145.1012 174883.25 638 147.0804 26407.341796875 95 147.1168 127511.4453125 465 149.0961 21538.638671875 77 149.1325 22168.337890625 80 155.0855 77155.6015625 280 156.0934 29460.28515625 106 157.1012 185711.328125 677 158.109 12339.8642578125 44 159.0804 25447.265625 92 159.1168 140464.515625 512 161.0961 27949.06640625 101 161.1325 46043.2421875 167 163.0754 11704.578125 41 163.1118 14562.919921875 52 167.0855 14475.83203125 51 168.0934 17781.580078125 63 169.1012 145169.890625 529 170.109 39219.3125 142 171.0804 12842.5693359375 45 171.1168 109032.5078125 397 173.0961 42854.3984375 155 173.1325 105202.59375 383 175.1118 68279.8359375 248 175.1481 129318.9921875 471 177.091 12145.6826171875 43 181.1012 29118.306640625 105 182.109 24054.8984375 86 183.1168 148388.140625 541 185.0961 26427.548828125 95 185.1325 145615.140625 531 187.1118 38012.94921875 137 187.1481 44140.75390625 160 189.1274 47215.6171875 171 193.1012 17337.296875 62 195.1168 51326.44921875 186 196.1247 23299.375 84 197.0961 15585.982421875 55 197.1325 109539.9765625 399 199.1118 40528.140625 147 199.1481 12470.587890625 44 201.1274 33620.53125 121 201.1638 13777.0107421875 49 203.1431 19154.623046875 69 206.109 10898.4345703125 38 207.1168 30636.96484375 110 209.1325 24611.375 88 210.1403 12412.005859375 44 211.1118 17789.482421875 64 211.1481 79451.78125 289 213.1274 18403.353515625 66 213.1638 11992.4189453125 42 215.1067 19196.484375 69 215.1431 15841.2978515625 56 217.1223 48362.47265625 175 221.1325 22759.185546875 82 223.1481 13407.830078125 48 224.156 15824.3447265625 56 225.1274 15484.4287109375 55 225.1638 16393.861328125 58 227.1431 12093.16796875 43 229.1223 19408.71484375 69 229.1587 75226.4140625 273 229.1927 21478.37890625 77 231.138 19057.46875 68 233.1325 10733.720703125 38 237.1638 57845.484375 210 239.1431 28006.845703125 101 239.1795 131895.78125 481 243.138 12124.8046875 43 243.2108 12257.66015625 43 248.156 12714.388671875 45 253.1951 30824.130859375 111 255.1744 42771.87109375 155 257.1536 59181.57421875 215 271.2057 121096.21875 441 281.19 30126.224609375 109 299.2006 63816.75 232 //