MassBank Record: AC000245



 traversianal; 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: AC000245
RECORD_TITLE: traversianal; 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
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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 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$SPLASH: splash10-000b-1690000000-601c9cd996adec439c1b PK$ANNOTATION: m/z tentative_formula mass error(ppm) 69.034 C4H5O1+ 7.33 69.0704 C5H9+ 7.41 81.0702 C6H9+ 3.85 83.0861 C6H11+ 6.74 93.0701 C7H9+ 2.28 95.0857 C7H11+ 1.68 105.0699 C8H9+ 0.11 107.0856 C8H11+ 0.56 109.101 C8H13+ -1.76 113.0598 C6H9O2+ 0.81 119.0854 C9H11+ -1.18 121.101 C9H13+ -1.59 131.0853 C10H11+ -1.83 133.1008 C10H13+ -2.95 135.1164 C10H15+ -3.29 141.0542 C7H9O3+ -2.96 143.0851 C11H11+ -3.08 145.1007 C11H13+ -3.39 147.1165 C11H15+ -2.34 149.1318 C11H17+ -4.67 157.1007 C12H13+ -3.13 159.1163 C12H15+ -3.42 161.1317 C12H17+ -4.94 163.1471 C12H19+ -6.42 169.1004 C13H13+ -4.68 171.1161 C13H15+ -4.35 173.0958 C12H13O1+ -1.74 173.1318 C13H17+ -4.02 175.1114 C12H15O1+ -2.02 175.1475 C13H19+ -3.7 183.1161 C14H15+ -4.06 185.1317 C14H17+ -4.3 187.111 C13H15O1+ -4.03 187.1476 C14H19+ -2.93 189.1266 C13H17O1+ -4.26 195.1157 C15H15+ -5.86 197.1319 C15H17+ -3.02 199.1109 C14H15O1+ -4.29 201.1267 C14H17O1+ -3.51 211.1123 C15H15O1+ 2.59 211.1473 C16H19+ -4.02 215.106 C14H15O2+ -3.09 215.1416 C15H19O1+ -6.78 217.1216 C14H17O2+ -3.3 221.1317 C17H17+ -3.6 225.1271 C16H17O1+ -1.36 229.1217 C15H17O2+ -2.69 229.1581 C16H21O1+ -2.66 229.1933 C17H25+ -7.87 231.1373 C15H19O2+ -2.89 237.1631 C18H21+ -2.95 239.1433 C17H19O1+ 1.01 239.1785 C18H23+ -3.98 243.1379 C16H19O2+ -0.28 243.2104 C18H27+ -1.46 253.1941 C19H25+ -3.97 255.1738 C18H23O1+ -2.2 257.1527 C17H21O2+ -3.58 263.1783 C20H23+ -4.38 271.2048 C19H27O1+ -3.19 281.189 C20H25O1+ -3.61 299.1995 C20H27O2+ -3.6 317.2098 C20H29O3+ -4.22 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 69.0335 50771.0546875 82 69.0699 26639.748046875 42 81.0699 47672.6953125 77 83.0855 19791.427734375 31 93.0699 42561.12890625 69 95.0855 53612.76953125 87 105.0699 35124.34765625 56 107.0855 62547.859375 102 109.1012 30043.578125 48 113.0597 29128.12109375 47 119.0855 70041.703125 114 121.1012 55498.171875 90 131.0855 28669.15625 46 133.1012 48669.57421875 79 135.1168 44418.87890625 72 141.0546 22695.884765625 36 143.0855 24580.09765625 39 145.1012 55484.28125 90 147.1168 35120.14453125 56 149.1325 21832.67578125 35 157.1012 45448.14453125 74 159.1168 46766.0234375 76 161.1325 31547.90234375 51 163.1481 21968.462890625 35 169.1012 36648.19140625 59 171.1168 46663.24609375 76 173.0961 26001.13671875 41 173.1325 93536.796875 153 175.1118 49567.09765625 80 175.1481 169812.109375 279 183.1168 78279.453125 128 185.1325 164190.578125 269 187.1118 29482.45703125 47 187.1481 49345.453125 80 189.1274 26996.39453125 43 195.1168 25971.642578125 41 197.1325 59941.59375 97 199.1118 26428.677734375 42 201.1274 27330.720703125 44 211.1118 24056.109375 38 211.1481 63323.2890625 103 215.1067 19672.53515625 31 215.1431 27486.6171875 44 217.1223 118277.09375 194 221.1325 22438.490234375 36 225.1274 36412.578125 59 229.1223 37908.109375 61 229.1587 21843.322265625 35 229.1951 29347.70703125 47 231.138 30888.384765625 49 237.1638 64058.72265625 104 239.1431 48295.359375 78 239.1795 206792.84375 340 243.138 22608.3359375 36 243.2108 20276.095703125 32 253.1951 111619.0546875 183 255.1744 43252.1328125 70 257.1536 46791.078125 76 263.1795 63622.59375 104 271.2057 161607.4375 265 281.19 229248.234375 377 299.2006 605873.5625 999 317.2111 100813.15625 165 //