MassBank Record: AC000246



 traversianal; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: AC000246
RECORD_TITLE: traversianal; LC-ESI-ITFT; MS2; CE=35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 AC$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 299.1995 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$SPLASH: splash10-0072-1970000000-5feb3fdc142fc6783ef8 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 67.0547 C5H7+ 6.92 69.034 C4H5O1+ 7.33 69.0704 C5H9+ 7.41 81.0703 C6H9+ 5.08 83.0858 C6H11+ 3.13 91.0546 C7H7+ 4.0 93.0701 C7H9+ 2.28 95.0857 C7H11+ 1.68 97.0646 C6H9O1+ -2.04 105.0699 C8H9+ 0.11 107.0855 C8H11+ -0.37 109.0647 C7H9O1+ -0.9 109.1012 C8H13+ 0.07 113.0597 C6H9O2+ -0.07 119.0854 C9H11+ -1.18 121.101 C9H13+ -1.59 123.0805 C8H11O1+ 0.41 123.1169 C9H15+ 0.45 125.0596 C7H9O2+ -0.86 127.0753 C7H11O2+ -0.47 131.0852 C10H11+ -2.59 133.1008 C10H13+ -2.95 135.1164 C10H15+ -3.29 137.096 C9H13O1+ -0.74 141.0543 C7H9O3+ -2.25 143.0851 C11H11+ -3.08 145.1007 C11H13+ -3.39 147.1164 C11H15+ -3.02 149.096 C10H13O1+ -0.68 149.1316 C11H17+ -6.01 155.0701 C8H11O3+ -1.1 155.0852 C12H11+ -2.19 157.1008 C12H13+ -2.5 159.0802 C11H11O1+ -1.57 159.1163 C12H15+ -3.42 161.0956 C11H13O1+ -3.12 161.1319 C12H17+ -3.7 163.1111 C11H15O1+ -4.01 163.1471 C12H19+ -6.42 165.0905 C10H13O2+ -3.1 169.1003 C13H13+ -5.27 171.1161 C13H15+ -4.35 173.0957 C12H13O1+ -2.32 173.1317 C13H17+ -4.6 175.1112 C12H15O1+ -3.16 175.1475 C13H19+ -3.7 177.0903 C11H13O2+ -4.02 177.163 C13H21+ -4.52 183.1161 C14H15+ -4.06 185.1317 C14H17+ -4.3 187.1114 C13H15O1+ -1.89 187.1477 C14H19+ -2.39 189.1266 C13H17O1+ -4.26 195.1164 C15H15+ -2.28 197.1319 C15H17+ -3.02 199.1109 C14H15O1+ -4.29 201.1267 C14H17O1+ -3.51 203.1429 C14H19O1+ -0.78 207.1167 C16H15+ -0.7 211.1125 C15H15O1+ 3.53 211.1475 C16H19+ -3.07 213.1267 C15H17O1+ -3.31 213.1635 C16H21+ -1.41 215.1067 C14H15O2+ 0.17 215.1423 C15H19O1+ -3.52 217.1216 C14H17O2+ -3.3 221.1321 C17H17+ -1.79 225.1271 C16H17O1+ -1.36 229.1215 C15H17O2+ -3.56 229.1578 C16H21O1+ -3.97 229.1941 C17H25+ -4.38 231.1372 C15H19O2+ -3.32 237.1631 C18H21+ -2.95 239.1427 C17H19O1+ -1.5 239.1785 C18H23+ -3.98 243.1375 C16H19O2+ -1.92 243.2098 C18H27+ -3.93 253.1944 C19H25+ -2.78 255.1735 C18H23O1+ -3.38 257.1524 C17H21O2+ -4.74 257.1885 C18H25O1+ -5.89 263.1783 C20H23+ -4.38 271.1695 C18H23O2+ 0.84 271.2044 C19H27O1+ -4.67 281.1889 C20H25O1+ -3.96 299.1995 C20H27O2+ -3.6 317.2101 C20H29O3+ -3.27 PK$NUM_PEAK: 87 PK$PEAK: m/z int. rel.int. 67.0542 15597.59765625 32 69.0335 96582.171875 206 69.0699 41134.7421875 87 81.0699 74774.59375 159 83.0855 27748.515625 58 91.0542 20447.2890625 42 93.0699 77260.40625 165 95.0855 91801.421875 196 97.0648 20451.587890625 42 105.0699 68454.6875 146 107.0855 102017.4375 218 109.0648 22657.990234375 47 109.1012 46511.40625 98 113.0597 47297.234375 100 119.0855 115363.6484375 246 121.1012 81654.3046875 174 123.0804 19403.15625 40 123.1168 24683.169921875 52 125.0597 20658.3515625 43 127.0754 17296.28125 36 131.0855 53887.18359375 114 133.1012 76482.609375 163 135.1168 67544.8359375 144 137.0961 16768.875 35 141.0546 36025.95703125 76 143.0855 43714.84765625 92 145.1012 86806.4453125 185 147.1168 69415.2109375 148 149.0961 15509.05078125 32 149.1325 21731.42578125 45 155.0703 20372.65625 42 155.0855 25266.01171875 53 157.1012 77499.65625 165 159.0804 17180.849609375 35 159.1168 76055.6015625 162 161.0961 16908.8046875 35 161.1325 46328.2890625 98 163.1118 15320.1083984375 31 163.1481 25037.572265625 52 165.091 18058.58984375 37 169.1012 66317.078125 141 171.1168 69637.359375 148 173.0961 24660.228515625 51 173.1325 112116.6640625 239 175.1118 53592.2265625 114 175.1481 212456.96875 455 177.091 20299.140625 42 177.1638 16968.734375 35 183.1168 98497.796875 210 185.1325 192189.109375 412 187.1118 41370.328125 87 187.1481 45117.81640625 95 189.1274 37274.47265625 79 195.1168 23322.908203125 49 197.1325 88786.328125 189 199.1118 31081.576171875 65 201.1274 39946.9140625 84 203.1431 15205.37109375 31 207.1168 27448.115234375 57 211.1118 19546.69921875 41 211.1481 80875.6015625 172 213.1274 27796.62890625 58 213.1638 15459.5537109375 32 215.1067 25564.765625 53 215.1431 23021.615234375 48 217.1223 117124.1953125 250 221.1325 29258.3515625 61 225.1274 34091.3515625 72 229.1223 45322.20703125 96 229.1587 31571.412109375 66 229.1951 27626.880859375 58 231.138 44869.24609375 95 237.1638 81973.7734375 175 239.1431 54877.9296875 116 239.1795 226575.3125 485 243.138 24456.0703125 51 243.2108 18856.62109375 39 253.1951 106855.7265625 228 255.1744 53244.296875 113 257.1536 56883.93359375 121 257.19 26935.9296875 56 263.1795 37345.796875 79 271.1693 17429.3359375 36 271.2057 180256.5625 386 281.19 178249.703125 382 299.2006 465335.625 999 317.2111 50221.390625 106 //