MassBank Record: AC000197



 Neosolaniol; 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: AC000197
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE=35; R=17500; [M+H]+
DATE: 2017.07.07
AUTHORS: Justin B. Renaud, J. David Miller, 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$NAME: Neosolaniol CH$COMPOUND_CLASS: Natural Product; Fungal metabolite CH$FORMULA: C19H26O8 CH$EXACT_MASS: 382.16276 CH$SMILES: CC1=C[C@@H]2[C@](C[C@@H]1O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)OC(=O)C)C)COC(=O)C CH$IUPAC: InChI=1S/C19H26O8/c1-9-5-13-18(6-12(9)22,7-24-10(2)20)17(4)15(26-11(3)21)14(23)16(27-13)19(17)8-25-19/h5,12-16,22-23H,6-8H2,1-4H3/t12-,13+,14+,15+,16+,17+,18+,19-/m0/s1 CH$LINK INCHIKEY: TVZHDVCTOCZDNE-WVJYZQHISA-N CH$LINK: CAS 36519-25-2 CH$LINK: PUBCHEM CID:13818797 CH$LINK: CHEMSPIDER 24703851 CH$LINK: KNAPSACK C00012613
AC$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 2.9 AC$CHROMATOGRAPHY: NAPS_RTI 686 AC$CHROMATOGRAPHY: Solvent A H2O 0.1% FA AC$CHROMATOGRAPHY: Solvent B ACN 0.1% FA
MS$FOCUSED_ION: BASE_PEAK 121.0644 MS$FOCUSED_ION: PRECURSOR_M/Z 383.1695 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE based on Fragment ion formula determination MS$DATA_PROCESSING: DEPROFILE Proteowizard
PK$SPLASH: splash10-006t-1920000000-131ca189ddd4195b3d53 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 50.0091 50.2367 53.7868 57.4392 59.5561 69.0342 72.115 77.683 79.0547 C6H7+ 5.87 91.0542 C7H7+ -0.4 93.0703 C7H9+ 4.43 95.0494 C6H7O1+ 2.67 97.0648 C6H9O1+ 0.02 105.0698 C8H9+ -0.84 106.3345 107.0493 C7H7O1+ 1.44 109.0648 C7H9O1+ 0.02 115.5105 119.0854 C9H11+ -1.18 121.0644 C8H9O1+ -3.29 123.0438 C7H7O2+ -2.08 125.0594 C7H9O2+ -2.46 133.0644 C9H9O1+ -2.99 137.443 143.0854 C11H11+ -0.98 145.1008 C11H13+ -2.7 147.0796 C10H11O1+ -5.78 149.0597 C9H9O2+ -0.05 156.0927 C12H12+ -4.27 157.1004 C12H13+ -5.04 159.08 C11H11O1+ -2.83 159.1168 C12H15+ -0.28 161.0953 C11H13O1+ -4.98 162.2567 163.0753 C10H11O2+ -0.37 169.1009 C13H13+ -1.73 171.0794 C12H11O1+ -6.14 171.116 C13H15+ -4.93 173.0958 C12H13O1+ -1.74 173.5608 175.111 C12H15O1+ -4.31 181.1008 C14H13+ -2.16 185.0957 C13H13O1+ -2.17 187.1113 C13H15O1+ -2.43 189.1265 C13H17O1+ -4.79 191.1049 C12H15O2+ -9.23 197.0952 C14H13O1+ -4.58 199.111 C14H15O1+ -3.79 203.1055 C13H15O2+ -5.73 209.0956 C15H13O1+ -2.4 215.1057 C14H15O2+ -4.48 217.121 C14H17O2+ -6.06 227.1067 C15H15O2+ 0.16 245.1164 C15H17O3+ -3.37 263.1267 C15H19O4+ -4.13 301.3207 338.4549 PK$NUM_PEAK: 57 PK$PEAK: m/z int. rel.int. 50.0091 1952.841796875 41 50.2367 2031.585693359375 43 53.7868 2168.3720703125 46 57.4392 2228.955078125 47 59.5561 2155.6181640625 46 69.0342 3119.033203125 67 72.115 2224.66748046875 47 77.683 2231.99267578125 47 79.0542 5229.0576171875 113 91.0542 2918.939453125 63 93.0699 8677.76171875 189 95.0491 6213.005859375 135 97.0648 12532.4345703125 273 105.0699 3224.548095703125 69 106.3345 2589.31787109375 55 107.0491 5615.0859375 122 109.0648 5655.41015625 123 115.5105 2496.109130859375 53 119.0855 4658.37451171875 101 121.0648 45606.73046875 999 123.0441 2639.63720703125 56 125.0597 14754.0693359375 322 133.0648 2788.119140625 60 137.443 3085.9140625 66 143.0855 11732.025390625 256 145.1012 11427.9677734375 249 147.0804 5882.90966796875 127 149.0597 3244.639404296875 70 156.0934 3574.65869140625 77 157.1012 11032.078125 240 159.0804 6176.9541015625 134 159.1168 11524.439453125 251 161.0961 4298.85888671875 93 162.2567 2345.95751953125 50 163.0754 3529.91845703125 76 169.1012 11382.1015625 248 171.0804 6001.2978515625 130 171.1168 5247.50732421875 114 173.0961 20509.92578125 448 173.5608 2590.163818359375 55 175.1118 5807.80810546875 126 181.1012 3562.625732421875 77 185.0961 12288.060546875 268 187.1118 22611.3046875 494 189.1274 3893.300048828125 84 191.1067 3247.080322265625 70 197.0961 20969.779296875 458 199.1118 20337.515625 444 203.1067 5744.4990234375 124 209.0961 4087.246826171875 88 215.1067 21726.94921875 475 217.1223 10411.8193359375 227 227.1067 11096.6533203125 242 245.1172 17433.107421875 381 263.1278 10552.517578125 230 301.3207 2558.07421875 55 338.4549 3166.17041015625 68 //