MassBank Record: AC000198



 Neosolaniol; 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: AC000198
RECORD_TITLE: Neosolaniol; LC-ESI-ITFT; MS2; CE=50; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 AC$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 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$SPLASH: splash10-05fr-1900000000-a57430fe9bea906a929d PK$ANNOTATION: m/z tentative_formula mass error(ppm) 60.8855 66.3954 67.0546 C5H7+ 5.43 79.0546 C6H7+ 4.6 81.0702 C6H9+ 3.85 91.0543 C7H7+ 0.7 93.0699 C7H9+ 0.13 95.0492 C6H7O1+ 0.57 97.0648 C6H9O1+ 0.02 105.0701 C8H9+ 2.02 107.0498 C7H7O1+ 6.11 109.0647 C7H9O1+ -0.9 119.0852 C9H11+ -2.86 121.0645 C8H9O1+ -2.46 123.0439 C7H7O2+ -1.27 123.0804 C8H11O1+ -0.41 125.0595 C7H9O2+ -1.66 128.0615 C10H8+ -4.39 131.085 C10H11+ -4.12 133.0647 C9H9O1+ -0.74 133.1011 C10H13+ -0.69 135.0796 C9H11O1+ -6.29 141.0694 C11H9+ -3.46 142.0773 C11H10+ -2.91 143.0853 C11H11+ -1.68 145.064 C10H9O1+ -5.5 145.1008 C11H13+ -2.7 147.0805 C10H11O1+ 0.34 156.0928 C12H12+ -3.63 157.1009 C12H13+ -1.86 158.0721 C11H10O1+ -3.31 159.08 C11H11O1+ -2.83 159.1164 C12H15+ -2.79 169.1006 C13H13+ -3.5 171.1169 C13H15+ 0.33 173.0957 C12H13O1+ -2.32 175.1118 C12H15O1+ 0.26 184.0879 C13H12O1+ -2.04 185.096 C13H13O1+ -0.55 187.111 C13H15O1+ -4.03 197.0953 C14H13O1+ -4.07 199.1116 C14H15O1+ -0.77 216.4486 240.8241 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 60.8855 2110.836669921875 47 66.3954 2263.5400390625 50 67.0542 3974.595703125 89 79.0542 5367.31005859375 121 81.0699 3368.890869140625 75 91.0542 3230.598876953125 72 93.0699 10807.470703125 245 95.0491 9899.9052734375 224 97.0648 11593.8427734375 263 105.0699 15126.1982421875 343 107.0491 4305.986328125 97 109.0648 11359.412109375 257 119.0855 6433.728515625 145 121.0648 43889.37890625 999 123.0441 3768.095458984375 84 123.0804 3755.87646484375 84 125.0597 4364.8994140625 98 128.0621 6201.84033203125 140 131.0855 10339.4404296875 234 133.0648 4594.94482421875 103 133.1012 3140.492431640625 70 135.0804 2705.4111328125 60 141.0699 2828.279541015625 63 142.0777 4813.97509765625 108 143.0855 15232.76171875 346 145.0648 3943.198974609375 88 145.1012 14891.51171875 338 147.0804 3556.6591796875 80 156.0934 4834.16259765625 109 157.1012 12322.9951171875 279 158.0726 5271.3271484375 119 159.0804 10070.08984375 228 159.1168 6058.2998046875 137 169.1012 5235.10791015625 118 171.1168 3497.249267578125 78 173.0961 12167.78515625 276 175.1118 5354.54150390625 121 184.0883 4697.46044921875 106 185.0961 3653.236083984375 82 187.1118 5558.21142578125 125 197.0961 4306.7470703125 97 199.1118 3388.569580078125 76 216.4486 2909.41943359375 65 240.8241 3130.948486328125 70 //