MassBank Record: AC000196



 Neosolaniol; 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: AC000196
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE=30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 AC$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 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 121.0645 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$SPLASH: splash10-006t-1930000000-e41477e8cc6979dd85f6 PK$ANNOTATION: m/z tentative_formula mass error(ppm) 66.1815 69.034 C4H5O1+ 7.33 70.2179 84.0733 93.0701 C7H9+ 2.28 95.0495 C6H7O1+ 3.72 97.065 C6H9O1+ 2.08 105.0699 C8H9+ 0.11 107.049 C7H7O1+ -1.36 109.065 C7H9O1+ 1.85 117.0702 C9H9+ 2.67 119.0853 C9H11+ -2.02 121.0645 C8H9O1+ -2.46 123.0445 C7H7O2+ 3.61 125.0593 C7H9O2+ -3.26 131.0849 C10H11+ -4.88 135.08 C9H11O1+ -3.33 139.0755 C8H11O2+ 1.01 143.0852 C11H11+ -2.38 145.1009 C11H13+ -2.01 147.0806 C10H11O1+ 1.02 157.1004 C12H13+ -5.04 159.0801 C11H11O1+ -2.2 159.1164 C12H15+ -2.79 161.0952 C11H13O1+ -5.6 163.0744 C10H11O2+ -5.89 169.1001 C13H13+ -6.46 171.0805 C12H11O1+ 0.29 171.1165 C13H15+ -2.01 173.0958 C12H13O1+ -1.74 175.0754 C11H11O2+ 0.23 175.1105 C12H15O1+ -7.16 177.0891 181.101 C14H13+ -1.06 185.0959 C13H13O1+ -1.09 187.1112 C13H15O1+ -2.96 189.1264 C13H17O1+ -5.32 191.1058 C12H15O2+ -4.52 197.095 C14H13O1+ -5.59 199.1115 C14H15O1+ -1.28 203.1059 C13H15O2+ -3.76 209.0961 C15H13O1+ -0.01 215.1065 C14H15O2+ -0.76 215.7418 217.1213 C14H17O2+ -4.68 227.1061 C15H15O2+ -2.48 233.1168 C14H17O3+ -1.83 245.1164 C15H17O3+ -3.37 263.1267 C15H19O4+ -4.13 323.1482 C17H23O6+ -2.2 324.1809 C14H28O8+ 9.37 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 66.1815 2192.399658203125 39 69.0335 2683.863037109375 48 70.2179 2404.917236328125 43 84.0733 2230.25390625 39 93.0699 11708.9658203125 213 95.0491 9823.833984375 178 97.0648 10754.271484375 195 105.0699 5349.5029296875 96 107.0491 5520.130859375 100 109.0648 5422.04931640625 98 117.0699 2627.67236328125 47 119.0855 3262.380126953125 58 121.0648 54652.66796875 999 123.0441 2566.723388671875 45 125.0597 10969.3330078125 199 131.0855 4555.57421875 82 135.0804 3607.15380859375 65 139.0754 3503.489990234375 63 143.0855 10632.0341796875 193 145.1012 10293.546875 187 147.0804 3962.229248046875 71 157.1012 11185.8232421875 203 159.0804 5429.4873046875 98 159.1168 6327.40283203125 114 161.0961 9634.22265625 175 163.0754 3019.266845703125 54 169.1012 5878.75390625 106 171.0804 2610.363037109375 46 171.1168 9800.94921875 178 173.0961 19169.28515625 349 175.0754 2820.537109375 50 175.1118 4212.12451171875 76 177.0891 2531.255859375 45 181.1012 4607.55859375 83 185.0961 16142.4970703125 294 187.1118 16603.048828125 302 189.1274 6015.6552734375 109 191.1067 10421.7138671875 189 197.0961 24082.84765625 439 199.1118 26712.021484375 487 203.1067 12957.5712890625 236 209.0961 5339.78125 96 215.1067 28146.037109375 513 215.7418 2713.19970703125 48 217.1223 14477.1337890625 263 227.1067 21814.3359375 398 233.1172 6125.3310546875 111 245.1172 24861.94140625 453 263.1278 21102.56640625 385 323.1489 3870.902099609375 69 324.1779 2709.328125 48 //